Synthesis and Characterization of the "Metallic Salts" A5Pn4 (A = K, Rb, Cs and Pn = As, Sb, Bi) with Isolated Zigzag Tetramers of Pn44- and an Extra Delocalized Electron
Franck Gascoin; Slavi C. Sevov; Inorganic Chemistry 40 (2001) 5177–5181; doi:10.1021/ic0104499

data_4320330
_publ_section_title
;
 Synthesis and Characterization of the "Metallic Salts" A5Pn4 (A = K, Rb,
 Cs and Pn = As, Sb, Bi) with Isolated Zigzag Tetramers of Pn44- and an
 Extra Delocalized Electron
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5177
_journal_page_last               5181
_journal_paper_doi               10.1021/ic0104499
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         Cs5Bi4
_chemical_formula_sum            'Bi4 Cs5'
_chemical_formula_weight         1500.47
_chemical_melting_point          ?
_chemical_name_common            Cs5Bi4
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.942(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8867(10)
_cell_length_b                   6.3232(10)
_cell_length_c                   12.6363(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.858
_cell_measurement_theta_min      3.73
_cell_volume                     864.1(2)
_computing_cell_refinement       'CAD4_(Enraf Nonius,_1977)'
_computing_data_collection       'CAD4_(Enraf Nonius,_1977)'
_computing_data_reduction        SDS_Package_(Enraf-Nonius,_1985)
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            840
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         3.16
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    50.942
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Xabs
_exptl_crystal_colour            'gray, metallic luster'
_exptl_crystal_density_diffrn    5.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.011
_refine_diff_density_min         -4.477
_refine_diff_density_rms         1.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0896
_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^)+(0.1642P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                529
_reflns_number_total             840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0104499_6.cif
_cod_data_source_block           Cs5Bi4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        864.12(18)
_cod_database_code               4320330