A new pseudo-two-dimensional niobium chloride selenide, Nb~3~Se~10~Cl~3~
Jung-Eun Kwak; Song-I Hahn; Hoseop Yun; Acta Crystallographica Section E 63 (2007) i27–i29; doi:10.1107/S1600536806056364

data_2212299
_publ_section_title
;
 A new pseudo-two-dimensional niobium chloride selenide,
 Nb~3~Se~10~Cl~3~
;
_journal_coeditor_code           MG2013
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i27
_journal_page_last               i29
_journal_paper_doi               10.1107/S1600536806056364
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Nb3 Se10 Cl3'
_chemical_formula_moiety         'Cl3 Nb3 Se10'
_chemical_formula_sum            'Cl3 Nb3 Se10'
_chemical_formula_weight         1174.68
_chemical_name_systematic
;
Triniobium decaselenide trichloride
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.60(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.207(3)
_cell_length_b                   18.974(8)
_cell_length_c                   11.834(7)
_cell_measurement_reflns_used    10764
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.04
_cell_volume                     1610.5(13)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2005)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics
'locally modified version of ORTEP (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS Rapid'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15892
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.165
_exptl_absorpt_correction_T_max  0.278
_exptl_absorpt_correction_T_min  0.053
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.507
_refine_diff_density_min         -2.662
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+20.4571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                2794
_reflns_number_total             3799
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2013.cif
_cod_data_source_block           I
_cod_original_cell_volume        1610.6(14)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2212299
_cod_database_fobs_code          2212299