Di-mu-fluoro-bis[aqua-(dimethyl sulfoxide)-trifluorozirconium(IV)]
Youping Gao; Armel Le Bail; Powder Diffraction 25 (2010) 329–; doi:10.1154/1.3499814

data_3000001
_publ_section_title
;
 Di-mu-fluoro-bis[aqua-(dimethyl sulfoxide)-trifluorozirconium(IV)]
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              329
_journal_paper_doi               10.1154/1.3499814
_journal_volume                  25
_journal_year                    2010
_chemical_formula_moiety         'C4 H16 F8 O4 S2 Zr2'
_chemical_formula_sum            'C4 H16 F8 O4 S2 Zr2'
_chemical_formula_weight         526.75
_chemical_name_common
;
Di-\m-fluoro-bis[aqua-(dimethyl sulfoxide)-trifluorozirconium(IV)]
;
_chemical_name_systematic        ' ?'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_audit_update_record
;
2010-06-09 # Formatted by publCIF
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.8266(3)
_cell_length_b                   13.5847(5)
_cell_length_c                   15.6119(6)
_cell_measurement_temperature    293
_cell_volume                     1659.89(11)
_computing_molecular_graphics    Diamond-Encifer
_computing_publication_material  PublCIF
_computing_structure_refinement  FULLPROF
_computing_structure_solution    McMaille-ESPOIR
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Siemens D500'
_diffrn_measurement_method       Bragg-Brentano
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_number            671
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.50
_diffrn_source                   'X-ray tube'
_diffrn_source_target            'CU Kalpha'
_exptl_absorpt_coefficient_mu    13.521
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        5751
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        120.0
_pd_proc_2theta_range_min        5.0
_pd_proc_ls_prof_R_factor        6.1278
_pd_proc_ls_prof_wR_expected     1.7798
_pd_proc_ls_prof_wR_factor       8.6461
_pd_proc_wavelength              1.54180
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   23.6
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1451
_refine_ls_number_restraints     15
_refine_ls_R_I_factor            4.7283
_reflns_number_total             671
_journal_article_reference       'DOI: 10.1154/1.3499814'
_cod_data_source_file            cmca-deposit.cif
_cod_data_source_block           ZrF4-DMSO
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Releasing structure 3000001 into public domain as published material.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               3000001