Synthesis, Structure, and Bonding of the Zintl Phase Ba3Cd2Sb4
Bayrammurad Saparov; Sheng-qing Xia; Svilen Bobev; Inorganic Chemistry 47 (2008) 11237–11244; doi:10.1021/ic801530d

data_4306714
_publ_section_title
;
Synthesis, Structure, and Bonding of the Zintl Phase Ba3Cd2Sb4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11237
_journal_page_last               11244
_journal_paper_doi               10.1021/ic801530d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'Ba2.94 Cd2 Sb4 Yb0.06'
_chemical_formula_sum            'Ba2.94 Cd2 Sb4 Yb0.06'
_chemical_formula_weight         1126.14
_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                 112.108(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.790(5)
_cell_length_b                   4.8746(15)
_cell_length_c                   7.656(2)
_cell_measurement_reflns_used    704
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.47
_cell_volume                     615.1(3)
_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      120(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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3280
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    21.675
_exptl_absorpt_correction_T_max  0.4777
_exptl_absorpt_correction_T_min  0.4290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.935
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       0.00157(10)
_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   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0236P)^2^+1.4923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                670
_reflns_number_total             704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801530d_si_002_5.cif
_cod_data_source_block           Ba3Cd2Sb4:Yb
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4306714