Superspace description of the modulated structure of the metal-salt-hybrid Bi~7{-~δ}Ni~2~Br~5{-~2δ} (δ = 1/9)
Wahl, B.; Ruck, M.; Acta Crystallographica Section B 65 (2009) 593–599; doi:10.1107/S0108768109029760

data_2104469
_publ_section_title
;
 Superspace description of the modulated structure of the
 metal-salt-hybrid Bi~7{-~\d}Ni~2~Br~5{-~2\d} (\d = 1/9)
;
_journal_coeditor_code           SN5087
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              593
_journal_page_last               599
_journal_paper_doi               10.1107/S0108768109029760
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Bi6.889 Br4.778 Ni2'
_chemical_formula_weight         1938.8
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2a'
_symmetry_space_group_name_H-M   'P m n m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.0660(4)
_cell_length_b                   23.305(3)
_cell_length_c                   17.130(2)
_cell_measurement_reflns_used    14269
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      1.75
_cell_volume                     1623.2(3)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'imaging plate diffractometer STOE IPDS II'
_diffrn_measurement_method       'incremental rotation'
_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  0.1141
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17051
_diffrn_reflns_theta_full        24.61
_diffrn_reflns_theta_max         24.61
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    88.427
_exptl_absorpt_correction_T_max  0.204
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
microscopic crystal description optimized with XShape 1.06 (Stoe, 1999)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3183
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.17
_refine_diff_density_min         -2.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   6.06
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1631
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.000025I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                1075
_reflns_number_total             1631
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn5087.cif
_cod_data_source_block           Bi7Ni2Br5average
_cod_original_sg_symbol_Hall     '-P -2yca;-2zc'
_cod_original_sg_symbol_H-M      'P m n m'
_cod_database_code               2104469
_cod_database_fobs_code          2104469