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_4315627
_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         'Bi2 Zn, 2(Ba)'
_chemical_formula_sum            'Ba2 Bi2 Zn'
_chemical_formula_weight         758.01
_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                   14.325(6)
_cell_length_b                   7.280(3)
_cell_length_c                   7.089(3)
_cell_measurement_reflns_used    504
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.84
_cell_volume                     739.3(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 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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_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            4816
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    61.004
_exptl_absorpt_correction_T_max  0.2619
_exptl_absorpt_correction_T_min  0.0820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0214
_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^)+(0.0252P)^2^+0.2223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                441
_reflns_number_total             504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100296x_si_002_3.cif
_cod_data_source_block           Ba2ZnBi2
_cod_original_cell_volume        739.4(5)
_cod_original_sg_symbol_Hall     -I22c
_cod_database_code               4315627