Synthesis, crystallographic and theoretical studies of the new Zintl phases Ba2Cd2Pn3 (Pn = As, Sb), and the solid solutions (Ba(1-x)Sr(x))2Cd2Sb3 and Ba2Cd2(Sb(1-x)As(x))3.
Saparov, Bayrammurad; He, Hua; Zhang, Xiaohang; Greene, Richard; Bobev, Svilen; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1063–1070; doi:10.1039/b914305j

data_7024288
_publ_section_title
;
 Synthesis, crystallographic and theoretical studies of the new Zintl
 phases Ba2Cd2Pn3 (Pn = As, Sb), and the solid solutions
 (Ba(1-x)Sr(x))2Cd2Sb3 and Ba2Cd2(Sb(1-x)As(x))3.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1063
_journal_page_last               1070
_journal_paper_doi               10.1039/b914305j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'Cd2 Sb3, 2(Ba)'
_chemical_formula_sum            'Ba2 Cd2 Sb3'
_chemical_formula_weight         864.73
_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                 126.747(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.072(4)
_cell_length_b                   4.8238(10)
_cell_length_c                   13.403(3)
_cell_measurement_reflns_used    1303
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.90
_cell_volume                     936.2(4)
_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      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5324
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    21.157
_exptl_absorpt_correction_T_max  0.7020
_exptl_absorpt_correction_T_min  0.4059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                1189
_reflns_number_total             1303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914305j.txt
_cod_data_source_block           Ba2Cd2Sb3
_cod_original_cell_volume        936.2(3)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7024288