Crystal Structure and Spectroscopic Properties of CsVO2SO4
S. B. Rasmussen; S. Boghosian; K. Nielsen; K. M. Eriksen; R. Fehrmann; Inorganic Chemistry 43 (2004) 3697–3701; doi:10.1021/ic030314y

data_4311092
_publ_section_title
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 Crystal Structure and Spectroscopic Properties of CsVO2SO4
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3697
_journal_page_last               3701
_journal_paper_doi               10.1021/ic030314y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Cs O6 S V'
_chemical_formula_weight         311.91
_chemical_name_systematic
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  ?
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_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.6688(13)
_cell_length_b                   10.048(2)
_cell_length_c                   17.680(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1184.7(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7340
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    8.041
_exptl_crystal_density_diffrn    3.498
_exptl_crystal_F_000             1136
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.00157(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.164
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_obs          0.0194
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0551
_refine_ls_wR_factor_obs         0.0526
_reflns_number_observed          1208
_reflns_number_total             1547
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic030314y_s.cif
_cod_data_source_block           CsVO2SO4
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1184.6(4)
_cod_database_code               4311092