Crystal structure of niobium pentabromide, NbBr~5~, a triclinic phase
Tragl, Sonja; Meyer, Hans-Jürgen; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 161–162; doi:

data_8102968
_publ_section_title
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Crystal structure of niobium pentabromide, NbBr~5~, a triclinic phase
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              161
_journal_page_last               162
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     NbBr5
_chemical_formula_sum            'Br5 Nb'
_chemical_formula_weight         492.46
_chemical_name_systematic        'niobium pentabromide'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.84(2)
_cell_angle_beta                 90.89(2)
_cell_angle_gamma                116.16(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4609(12)
_cell_length_b                   7.0308(14)
_cell_length_c                   9.5840(17)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.29
_cell_volume                     363.38(15)
_computing_cell_refinement       'Stoe IPDS Software'
_computing_data_collection       'Stoe IPDS Software'
_computing_data_reduction        'Stoe IPDS Software'
_computing_molecular_graphics    'Diamond 2.1c'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      215(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Stoe IPDS 1'
_diffrn_measurement_method       phi
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4301
_diffrn_reflns_theta_full        25.86
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    29.022
_exptl_absorpt_correction_T_max  0.0939
_exptl_absorpt_correction_T_min  0.0152
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red/X-Shape
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                1078
_reflns_number_total             1310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409917.cff
_cod_data_source_block           nbBr5
_cod_original_cell_volume        363.38(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102968