Isolated \ιnfty1[ZnPn2]4- Chains in the Zintl Phases Ba2ZnPn2 (Pn = As, Sb, Bi) - Synthesis, Structure, and Bonding
Bayrammurad Saparov; Svilen Bobev; Inorganic Chemistry 49 (2010) 5173–5179; doi:10.1021/ic100296x

data_4315626
_publ_section_title
;
 Isolated \\infty1[ZnPn2]4- Chains in the Zintl Phases Ba2ZnPn2 (Pn = As,
 Sb, Bi) - Synthesis, Structure, and Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5173
_journal_page_last               5179
_journal_paper_doi               10.1021/ic100296x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Sb2 Zn, 2(Ba)'
_chemical_formula_sum            'Ba2 Sb2 Zn'
_chemical_formula_weight         583.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.133(3)
_cell_length_b                   7.1919(15)
_cell_length_c                   6.9597(15)
_cell_measurement_reflns_used    482
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.88
_cell_volume                     707.4(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      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4628
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    21.714
_exptl_absorpt_correction_T_max  0.4098
_exptl_absorpt_correction_T_min  0.3117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00053(4)
_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   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0140P)^2^+0.0656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0304
_refine_ls_wR_factor_ref         0.0312
_reflns_number_gt                438
_reflns_number_total             482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100296x_si_002_2.cif
_cod_data_source_block           Ba2ZnSb2
_cod_original_sg_symbol_Hall     -I22c
_cod_database_code               4315626