data_TART_publ

_pd_block_id
  2008-02-08T12:31|TART|Ivan_Halasz|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2008-02-08T12:31
_audit_author_name                     "Ivan Halasz"
_audit_update_record
; 2008-02-08T12:31  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name'
; ?
;
; ?
;

#==============================================================================

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
data_TART_overall

_refine_ls_shift/su_max                0.00
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           1
_refine_ls_goodness_of_fit_all         5.30
_refine_ls_number_restraints           35
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2008-02-08T12:31|TART_phase1|Ivan_Halasz||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_TART_phase_1

_pd_block_id
  2008-02-08T12:31|TART_phase1|Ivan_Halasz||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                         tart
_cell_length_a                         6.25092(15)
_cell_length_b                         8.22598(23)
_cell_length_c                         10.43844(20)
_cell_angle_alpha                      94.9368(15)
_cell_angle_beta                       105.9512(16)
_cell_angle_gamma                      107.5183(17)
_cell_volume                           483.732(20)
_symmetry_cell_setting                 triclinic
_symmetry_space_group_name_H-M         "P -1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
      -1 -x,-y,-z 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
C 
C1      0.505        0.3701       0.8419       1.0        Uiso   0.025         2
C 
C2      0.3201       0.384        0.7142       1.0        Uiso   0.025         2
C 
C3      0.0878       0.3767       0.7444       1.0        Uiso   0.025         2
C 
C4     -0.1148       0.3542       0.61         1.0        Uiso   0.025         2
O 
O5     -0.2115       0.2242       0.5179       1.0        Uiso   0.025         2
O 
O6     -0.1985       0.4861       0.5947       1.0        Uiso   0.025         2
O 
O7      0.4499       0.2166       0.8786       1.0        Uiso   0.025         2
O 
O8      0.7007       0.479        0.9012       1.0        Uiso   0.025         2
O 
O9      0.4197       0.5381       0.672        1.0        Uiso   0.025         2
O 
O10     0.121        0.5314       0.8256       1.0        Uiso   0.025         2
H 
H11     0.2846       0.2732       0.637        1.0        Uiso   0.025         2
H 
H12     0.0252       0.2653       0.7966       1.0        Uiso   0.025         2
Ca
CA13    0.1592       0.312        0.228        1.0        Uiso   0.025         2
O 
O14     0.8055       0.1218       0.2725       1.0        Uiso   0.025         2
O 
O15     0.6237       0.8175       0.8893       1.0        Uiso   0.025         2
O 
O16     0.1132       0.8025       0.0111       1.0        Uiso   0.025         2
O 
O17     0.3191       0.1516       0.3977       1.0        Uiso   0.025         2

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   C   8.0        
                   O  20.0        
                   H   4.0        
                   Ca  2.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C4 H2 Ca O10"
_chemical_formula_weight               250.13
_cell_formula_units_Z                  2

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  C1        C2              1.54427(4)  .      1_555  N
  C1        O7            1.324280(30)  .      1_555  N
  C1        O8              1.22913(4)  .      1_555  N
  C1        CA13            3.10524(8)  .     -1_666  N
  C2        C1              1.54427(4)  .      1_555  N
  C2        C3              1.55368(4)  .      1_555  N
  C2        O9            1.400090(30)  .      1_555  N
  C2        H11           1.087610(30)  .      1_555  N
  C3        C2              1.55368(4)  .      1_555  N
  C3        C4              1.56332(4)  .      1_555  N
  C3        O10             1.39269(4)  .      1_555  N
  C3        H12           1.130050(30)  .      1_555  N
  C4        C3              1.56332(4)  .      1_555  N
  C4        O5              1.24407(4)  .      1_555  N
  C4        O6            1.342440(30)  .      1_555  N
  C4        CA13            3.22394(8)  .     -1_566  N
  O5        C4              1.24407(4)  .      1_555  N
  O6        C4            1.342440(30)  .      1_555  N
  O6        CA13            2.28459(5)  .     -1_566  N
  O7        C1            1.324280(30)  .      1_555  N
  O8        C1              1.22913(4)  .      1_555  N
  O8        CA13            2.38398(5)  .     -1_666  N
  O9        C2            1.400090(30)  .      1_555  N
  O9        H11             2.04463(6)  .      1_555  N
  O9        CA13            2.41932(7)  .     -1_666  N
  O10       C3              1.39269(4)  .      1_555  N
  O10       H12             2.05885(6)  .      1_555  N
  O10       CA13            2.44622(5)  .     -1_566  N
  H11       C2            1.087610(30)  .      1_555  N
  H11       O9              2.04463(6)  .      1_555  N
  H12       C3            1.130050(30)  .      1_555  N
  H12       O10             2.05885(6)  .      1_555  N
  CA13      C1              3.10524(8)  .     -1_666  N
  CA13      C4              3.22394(8)  .     -1_566  N
  CA13      O6              2.28459(5)  .     -1_566  N
  CA13      O8              2.38398(5)  .     -1_666  N
  CA13      O9              2.41932(7)  .     -1_666  N
  CA13      O10             2.44622(5)  .     -1_566  N
  CA13      O14             2.48174(6)  .      1_455  N
  CA13      O15             2.45658(5)  .     -1_666  N
  CA13      O16             2.51192(7)  .     -1_565  N
  CA13      O17             2.47000(5)  .      1_555  N
  O14       CA13            2.48174(6)  .      1_655  N
  O15       CA13            2.45658(5)  .     -1_666  N
  O16       CA13            2.51192(7)  .     -1_565  N
  O17       CA13            2.47000(5)  .      1_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  C2        C1        O7            114.1749(20)      1_555  .      1_555  N
  C2        C1        O8            126.3713(18)      1_555  .      1_555  N
  O7        C1        O8            119.0339(17)      1_555  .      1_555  N
  C1        C2        C3            110.4558(17)      1_555  .      1_555  N
  C1        C2        O9            108.0528(20)      1_555  .      1_555  N
  C1        C2        H11           106.7168(20)      1_555  .      1_555  N
  C3        C2        O9            112.1487(16)      1_555  .      1_555  N
  C3        C2        H11           109.3994(19)      1_555  .      1_555  N
  O9        C2        H11           109.9149(19)      1_555  .      1_555  N
  C2        C3        C4            110.5267(18)      1_555  .      1_555  N
  C2        C3        O10           109.9851(18)      1_555  .      1_555  N
  C2        C3        H12           112.3067(15)      1_555  .      1_555  N
  C4        C3        O10           107.3331(20)      1_555  .      1_555  N
  C4        C3        H12           107.5796(20)      1_555  .      1_555  N
  O10       C3        H12           108.9514(19)      1_555  .      1_555  N
  C3        C4        O5            126.5707(17)      1_555  .      1_555  N
  C3        C4        O6            116.6538(17)      1_555  .      1_555  N
  O5        C4        O6            116.7299(18)      1_555  .      1_555  N
  C4        O6        CA13          123.3521(15)      1_555  .     -1_566  N
  C1        O8        CA13          114.6948(18)      1_555  .     -1_666  N
  C2        O9        CA13          117.7954(17)      1_555  .     -1_666  N
  C3        O10       CA13          121.8789(18)      1_555  .     -1_566  N
  O6        CA13      O8             94.4849(20)     -1_566  .     -1_666  N
  O6        CA13      O9             74.6355(21)     -1_566  .     -1_666  N
  O6        CA13      O10            66.1752(17)     -1_566  .     -1_566  N
  O6        CA13      O14            87.8266(21)     -1_566  .      1_455  N
  O6        CA13      O15           144.4202(11)     -1_566  .     -1_666  N
  O6        CA13      O16           136.1651(13)     -1_566  .     -1_565  N
  O6        CA13      O17            87.3647(19)     -1_566  .      1_555  N
  O8        CA13      O9             69.2527(17)     -1_666  .     -1_666  N
  O8        CA13      O10            72.8463(17)     -1_666  .     -1_566  N
  O8        CA13      O14           145.5281(10)     -1_666  .      1_455  N
  O8        CA13      O15            75.7452(18)     -1_666  .     -1_666  N
  O8        CA13      O16            74.3590(20)     -1_666  .     -1_565  N
  O8        CA13      O17           138.6830(13)     -1_666  .      1_555  N
  O9        CA13      O10           121.8813(19)     -1_666  .     -1_566  N
  O9        CA13      O14           143.3066(12)     -1_666  .      1_455  N
  O9        CA13      O15            69.8952(20)     -1_666  .     -1_666  N
  O9        CA13      O16           134.0727(15)     -1_666  .     -1_565  N
  O9        CA13      O17            71.5624(19)     -1_666  .      1_555  N
  O10       CA13      O14            76.7993(20)     -1_566  .      1_455  N
  O10       CA13      O15           137.7502(11)     -1_566  .     -1_666  N
  O10       CA13      O16            70.0426(17)     -1_566  .     -1_565  N
  O10       CA13      O17            142.2617(9)     -1_566  .      1_555  N
  O14       CA13      O15           119.6049(19)      1_455  .     -1_666  N
  O14       CA13      O16            80.2779(21)      1_455  .     -1_565  N
  O14       CA13      O17            75.7401(19)      1_455  .      1_555  N
  O15       CA13      O16            74.8075(18)     -1_666  .     -1_565  N
  O15       CA13      O17            79.0598(16)     -1_666  .      1_555  N
  O16       CA13      O17           128.9280(16)     -1_565  .      1_555  N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
