Cs~2~Bi~2~ZnSe~5~
Yao, Jiyong; Ibers, James A.; Acta Crystallographica Section E 60 (2004) i111–i113; doi:10.1107/S1600536804018501

data_2204243
_publ_section_title
;
 Cs~2~Bi~2~ZnSe~5~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i111
_journal_page_last               i113
_journal_paper_doi               10.1107/S1600536804018501
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Cs2 Bi2 Zn Se5'
_chemical_formula_moiety         'Bi2 Cs2 Se5 Zn'
_chemical_formula_structural     'Cs2 Bi2 Zn Se5'
_chemical_formula_sum            'Bi2 Cs2 Se5 Zn'
_chemical_formula_weight         1143.95
_chemical_name_systematic
;
Dicesium dibismuth zinc pentaselenide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.374(2)
_cell_length_b                   4.2382(5)
_cell_length_c                   18.780(2)
_cell_measurement_reflns_used    5155
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      1.65
_cell_volume                     1303.3(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15257
_diffrn_reflns_theta_full        28.94
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    48.179
_exptl_absorpt_correction_T_max  0.29784
_exptl_absorpt_correction_T_min  0.02243
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
face indexed (SHELXTL; Sheldrick, 2003)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.830
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.930
_refine_diff_density_min         -2.383
_refine_ls_extinction_coef       0.00038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                1729
_reflns_number_total             1853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6027.cif
_cod_data_source_block           I
_cod_original_cell_volume        1303.2(3)
_cod_database_code               2204243
_cod_database_fobs_code          2204243