Caesium vanadium selenite, Cs(VO~2~)~3~(SeO~3~)~2~
Harrison, William T. A.; Acta Crystallographica Section C 56 (2000) e422–e422; doi:10.1107/S0108270100011719

data_2011468
_publ_section_title
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 Caesium vanadium selenite, Cs(VO~2~)~3~(SeO~3~)~2~
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e422
_journal_page_last               e422
_journal_paper_doi               10.1107/S0108270100011719
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         ' Cs, (V O2)3, (Se O3)2 '
_chemical_formula_sum            'Cs O12 Se2 V3'
_chemical_formula_weight         635.65
_chemical_melting_point          'decomposes before melting'
_chemical_name_systematic
;
 ?
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_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   7.1613(5)
_cell_length_b                   7.1613(5)
_cell_length_c                   11.6184(8)
_cell_measurement_reflns_used    1888
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      3.29
_cell_volume                     516.01(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SMART
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
starting coordinates from isostructural material
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_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_sigmaI/netI    .0434
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3428
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    13.25
_exptl_absorpt_correction_T_max  .346
_exptl_absorpt_correction_T_min  .172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow--green
_exptl_crystal_density_diffrn    4.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       'hexagonal column'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .08
_refine_diff_density_max         2.225
_refine_diff_density_min         -.803
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .00(2)
_refine_ls_extinction_coef       .0030(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         966
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          .031
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0336P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .063
_reflns_number_gt                895
_reflns_number_total             966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0027.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2011468
_cod_database_fobs_code          2011468