Caesium Dioxoantimonate(III), CsSbO~2~
Hirschle, Christian; Röhr, Caroline; Acta Crystallographica Section C 54 (1998) 1219–1220; doi:10.1107/S010827019800331X

data_2007633
_publ_section_title
;
 Caesium Dioxoantimonate(III), CsSbO~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1219
_journal_page_last               1220
_journal_paper_doi               10.1107/S010827019800331X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Cs Sb O2'
_chemical_formula_moiety         'Cs O2 Sb'
_chemical_formula_sum            'Cs O2 Sb'
_chemical_formula_weight         286.66
_chemical_name_systematic
;
                                  caesium oxo-antimonate(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.90(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1023(8)
_cell_length_b                   9.7724(10)
_cell_length_c                   5.5763(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      10.3
_cell_volume                     374.8(3)
_computing_cell_refinement       'Fa.  Enraf-Nonius'
_computing_data_collection       'Fa.  Enraf-Nonius'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics
;
ORTEP (Johnson, 1968), DRAWxtl (Finger & Kroeker, 1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK~\a~
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            470
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.716
_exptl_absorpt_correction_T_max  0.121
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   numerical
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    5.080
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.941
_refine_diff_density_min         -2.504
_refine_ls_extinction_coef       0.0099(11)
_refine_ls_extinction_method     SHELXL97_(Sheldrick,_1997)
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0704P)^2^+9.3684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1072
_reflns_number_observed          416
_reflns_number_total             429
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1279.cif
_cod_data_source_block           jz1279
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0704P)^2^+9.3684P] 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^)+(0.0704P)^2^+9.3684P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        374.84(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007633
_cod_database_fobs_code          2007633