Ba5Cd2Sb4O2, A New Antimonide Oxide with a Complex Structure
Darone, Gregory M.; Bobev, Svilen; Crystals 1 (2012) 206–214; doi:10.3390/cryst1030206

data_1508421
_publ_section_title
;
 Ba5Cd2Sb4O2, A New Antimonide Oxide with a Complex Structure
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              206
_journal_page_last               214
_journal_paper_doi               10.3390/cryst1030206
_journal_volume                  1
_journal_year                    2012
_chemical_formula_moiety         'Ba5 Cd2 Sb4 O2'
_chemical_formula_sum            'Ba5 Cd2 O2 Sb4'
_chemical_formula_weight         1430.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.558(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.247(7)
_cell_length_b                   4.9279(18)
_cell_length_c                   12.240(5)
_cell_measurement_reflns_used    1021
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.07
_cell_measurement_theta_min      2.26
_cell_volume                     766.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3359
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    22.226
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.198
_refine_diff_density_min         -2.176
_refine_diff_density_rms         0.455
_refine_ls_extinction_coef       0.00035(5)
_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_ref   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                1037
_reflns_number_total             1147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
Ba5Cd2Sb4O2_C2_m_crystals-01-00206-s001_DC166.cif
_cod_data_source_block           I_chateigner_1508421
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1508421