data_REFAT_publ

_pd_block_id
  2008-02-28T16:26|REFAT|CaT|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2008-02-28T16:26
_audit_author_name                     CaT
_audit_update_record
; 2008-02-28T16:26  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_REFAT_overall

_refine_ls_shift/su_max                1.37
_refine_ls_shift/su_mean               0.04
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           111
_refine_ls_goodness_of_fit_all         5.01
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2008-02-28T16:26|REFAT_phase1|CaT||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_REFAT_phase_1

_pd_block_id
  2008-02-28T16:26|REFAT_phase1|CaT||

#==============================================================================
# 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
                   "from D:/store/gsas/CaldTartrate-ES Rwp 9_8_mod.cif"
_cell_length_a                         8.22547(23)
_cell_length_b                         10.43543(28)
_cell_length_c                         6.24960(22)
_cell_angle_alpha                      105.9625(21)
_cell_angle_beta                       107.5287(24)
_cell_angle_gamma                      94.9311(25)
_cell_volume                           483.403(25)
_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
Ca
Ca1     0.6843(5)    0.7714(4)    0.3428(7)    1.0        Uiso   0.0384(11)    2
O 
O2      0.5199(12)   0.8357(9)    0.6282(18)   1.0        Uiso   0.0362(12)    2
C 
C3      0.3648(18)   0.7475(13)   0.5785(26)   1.0        Uiso   0.0362(12)    2
C 
C4      0.3545(15)   0.6093(12)   0.4005(27)   1.0        Uiso   0.0362(12)    2
O 
O5      0.4571(13)   0.5880(9)    0.2982(18)   1.0        Uiso   0.0362(12)    2
H 
H6      0.53775      0.90882      0.693        1.0        Uiso   0.0362(12)    2
O 
O7      0.2046(11)   0.5389(10)   0.2934(17)   1.0        Uiso   0.0362(12)    2
H 
H8      0.26535      0.79155      0.54262      1.0        Uiso   0.0362(12)    2
C 
C9      0.3809(17)   0.7201(14)   0.8153(26)   1.0        Uiso   0.0362(12)    2
C 
C10     0.3547(18)   0.8407(14)   1.0025(27)   1.0        Uiso   0.0362(12)    2
H 
H11     0.30545      0.63864      0.77919      1.0        Uiso   0.0362(12)    2
O 
O12     0.5301(12)   0.6707(9)    0.9013(19)   1.0        Uiso   0.0362(12)    2
O 
O13     0.4760(13)   0.9032(9)    0.1736(18)   1.0        Uiso   0.0362(12)    2
H 
H14     0.51673      0.58685      0.83935      1.0        Uiso   0.0362(12)    2
O 
O15     0.2029(11)   0.8588(10)   0.9142(18)   1.0        Uiso   0.0362(12)    2
O-
O16     0.1615(10)   0.1095(8)    0.8610(15)   1.0        Uiso   0.0385(15)    2
O-
O17     0.8463(9)    0.5969(8)    0.1811(15)   1.0        Uiso   0.0385(15)    2
O-
O18     0.1266(9)    0.2793(9)    0.2925(16)   1.0        Uiso   0.0385(15)    2
O-
O19     0.1881(9)    0.9880(8)    0.3928(15)   1.0        Uiso   0.0385(15)    2

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Ca  2.0        
                   O  12.0        
                   C   8.0        
                   H   8.0        
                   O-  8.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C4 H4 Ca O10"
_chemical_formula_weight               252.15
_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
   ?   ?   ?   ?   ?   ?

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
   ?   ?   ?   ?   ?   ?   ?   ?
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
