Niobium selenide trichloride, NbSeCl~3~
Meerschaut, Alain; Acta Crystallographica Section E 62 (2006) i131–i132; doi:10.1107/S1600536806016242

data_2209086
_publ_section_title
;
 Niobium selenide trichloride, NbSeCl~3~
;
_journal_coeditor_code           BR2006
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i131
_journal_page_last               i132
_journal_paper_doi               10.1107/S1600536806016242
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Nb Se Cl3'
_chemical_formula_moiety         'Cl3 Nb Se'
_chemical_formula_structural     'Nb Se Cl3'
_chemical_formula_sum            'Cl3 Nb Se'
_chemical_formula_weight         278.22
_chemical_name_systematic
;
Niobium selenide trichloride
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2993(13)
_cell_length_b                   6.7205(13)
_cell_length_c                   11.962(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.359
_cell_measurement_theta_min      5.118
_cell_volume                     500.56(17)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'Please provide missing details'
_computing_data_reduction        'Please provide missing details'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_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  0.1614
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10058
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         6.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.087
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'integration (Reference?)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    3.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ribbon-shaped
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0233P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                1251
_reflns_number_total             1725
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2006.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2209086
_cod_database_fobs_code          2209086