Cd~4~As~2~Br~3~
Kars, Mohammed; Roisnel, Thierry; Dorcet, Vincent; Rebbah, Allaoua; Otero-Diáz, L. Carlos; Acta Crystallographica Section E 70 (2014) i15–; doi:10.1107/S160053681400395X

data_2239407
_publ_section_title
;
 Cd~4~As~2~Br~3~
;
_journal_coeditor_code           VN2080
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i15
_journal_paper_doi               10.1107/S160053681400395X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Cd4 As2 Br3'
_chemical_formula_moiety         'As2 Br3 Cd4'
_chemical_formula_sum            'As2 Br3 Cd4'
_chemical_formula_weight         839.17
_chemical_name_systematic
;
Tetracadmium diarsenide tribromide
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.625(4)
_cell_length_b                   12.625
_cell_length_c                   12.625
_cell_measurement_reflns_used    1340
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.89
_cell_measurement_theta_min      2.79
_cell_volume                     2012.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 1999)'
_computing_publication_material
'<i>WinGX</i> (Farrugia, 2012) and <i>CRYSCAL</i> (Roisnel, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6624
_diffrn_reflns_theta_full        34.94
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    26.700
_exptl_absorpt_correction_T_max  0.0107
_exptl_absorpt_correction_T_min  0.0049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.54
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.571
_refine_ls_extinction_coef       0.00161(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         1485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0052P)^2^+11.0012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                1238
_reflns_number_total             1485
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2080sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2012.4(6)
_cod_database_code               2239407