A new mixed group 5 metal selenide, Nb~1.41~V~0.59~Se~9~
Lee, Eunsil; Yun, Hoseop; Acta Crystallographica Section E 67 (2011) i50–; doi:10.1107/S1600536811033319

data_2231571
_publ_section_title
;
 A new mixed group 5 metal selenide, Nb~1.41~V~0.59~Se~9~
;
_journal_coeditor_code           JJ2093
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i50
_journal_paper_doi               10.1107/S1600536811033319
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Nb1.41 V0.59 Se9'
_chemical_formula_moiety         'Nb5.65 Se36 V2.35'
_chemical_formula_sum            'Nb5.65 Se36 V2.35'
_chemical_formula_weight         871.69
_chemical_name_systematic
;
Niobium vanadium nonaselenide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.6473(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8039(5)
_cell_length_b                   12.6209(7)
_cell_length_c                   8.1704(3)
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.23
_cell_volume                     1110.41(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics
'locally modified version of ORTEP (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0375
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5325
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    31.39
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(NUMABS; Higashi, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1508.8
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.722
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+0.9634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                1141
_reflns_number_total             1281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231571
_cod_database_fobs_code          2231571