#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/22/2212299.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212299
loop_
_publ_author_name
'Jung-Eun Kwak'
'Song-I Hahn'
'Hoseop Yun'
_publ_section_title
;
 A new pseudo-two-dimensional niobium chloride selenide,
 Nb₃Se₁₀Cl₃
;
_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       ω
_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/[σ²(Fo²)+(0.0624P)²+20.4571P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Nb Nb1 0.14692(15) 0.14950(5) 0.15458(9) 0.0163(2) Uani d . 1
Nb Nb2 0.24186(15) 0.00022(5) 0.25164(9) 0.0166(2) Uani d . 1
Nb Nb3 0.33033(15) 0.64911(5) 0.34990(9) 0.0164(2) Uani d . 1
Se Se1 0.02939(17) 0.61199(7) 0.21969(11) 0.0215(3) Uani d . 1
Se Se2 0.06429(18) 0.56996(7) 0.40624(11) 0.0227(3) Uani d . 1
Se Se3 -0.07300(18) 0.42588(7) 0.26403(12) 0.0226(3) Uani d . 1
Se Se4 0.19677(18) 0.11482(7) 0.36995(11) 0.0217(3) Uani d . 1
Se Se5 0.21090(19) 0.03467(7) 0.03457(11) 0.0240(3) Uani d . 1
Se Se6 0.55234(18) 0.53713(7) 0.37425(12) 0.0255(3) Uani d . 1
Se Se7 0.46162(18) 0.08523(7) 0.14088(12) 0.0249(3) Uani d . 1
Se Se8 0.50649(19) 0.58792(7) 0.19658(12) 0.0245(3) Uani d . 1
Se Se9 0.2741(3) 0.25 0.01955(16) 0.0231(4) Uani d S 1
Se Se10 0.5968(2) 0.75 0.34996(17) 0.0236(4) Uani d S 1
Se Se11 0.4065(2) 0.25 0.20525(16) 0.0221(4) Uani d S 1
Se Se12 0.3732(3) 0.75 0.19538(16) 0.0223(4) Uani d S 1
Cl Cl1 0.4090(5) 0.65224(18) 0.5597(3) 0.0282(7) Uani d . 1
Cl Cl2 -0.1323(4) 0.34744(17) 0.0121(3) 0.0275(7) Uani d . 1
Cl Cl3 0.1212(6) 0.75 0.4059(4) 0.0215(9) Uani d S 1
Cl Cl4 -0.0371(6) 0.25 0.2331(4) 0.0231(9) Uani d S 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 Nb1 Cl4 4_565 . 79.34(13) ?
Cl2 Nb1 Se3 4_565 4_565 81.81(10) ?
Cl4 Nb1 Se3 . 4_565 82.23(9) ?
Cl2 Nb1 Se7 4_565 . 128.37(10) ?
Cl4 Nb1 Se7 . . 149.71(11) ?
Se3 Nb1 Se7 4_565 . 110.80(6) ?
Cl2 Nb1 Se4 4_565 . 133.39(10) ?
Cl4 Nb1 Se4 . . 81.98(11) ?
Se3 Nb1 Se4 4_565 . 53.47(5) ?
Se7 Nb1 Se4 . . 84.55(6) ?
Cl2 Nb1 Se5 4_565 . 80.16(9) ?
Cl4 Nb1 Se5 . . 158.25(11) ?
Se3 Nb1 Se5 4_565 . 87.76(6) ?
Se7 Nb1 Se5 . . 52.03(5) ?
Se4 Nb1 Se5 . . 107.35(6) ?
Cl2 Nb1 Se11 4_565 . 129.01(9) ?
Cl4 Nb1 Se11 . . 76.37(10) ?
Se3 Nb1 Se11 4_565 . 136.73(7) ?
Se7 Nb1 Se11 . . 75.79(6) ?
Se4 Nb1 Se11 . . 86.28(6) ?
Se5 Nb1 Se11 . . 122.96(7) ?
Cl2 Nb1 Se9 4_565 . 83.22(10) ?
Cl4 Nb1 Se9 . . 84.61(10) ?
Se3 Nb1 Se9 4_565 . 161.64(7) ?
Se7 Nb1 Se9 . . 86.89(6) ?
Se4 Nb1 Se9 . . 136.79(6) ?
Se5 Nb1 Se9 . . 100.10(7) ?
Se11 Nb1 Se9 . . 50.60(6) ?
Cl2 Nb1 Nb2 4_565 . 113.87(9) ?
Cl4 Nb1 Nb2 . . 130.60(10) ?
Se3 Nb1 Nb2 4_565 . 55.40(4) ?
Se7 Nb1 Nb2 . . 55.41(4) ?
Se4 Nb1 Nb2 . . 53.69(4) ?
Se5 Nb1 Nb2 . . 53.74(5) ?
Se11 Nb1 Nb2 . . 116.05(6) ?
Se9 Nb1 Nb2 . . 141.80(6) ?
Se4 Nb2 Se1 . 4_565 130.35(6) ?
Se4 Nb2 Se5 . . 108.13(6) ?
Se1 Nb2 Se5 4_565 . 93.89(6) ?
Se4 Nb2 Se6 . 4_565 94.11(6) ?
Se1 Nb2 Se6 4_565 4_565 108.18(6) ?
Se5 Nb2 Se6 . 4_565 125.99(6) ?
Se4 Nb2 Se8 . 4_565 141.21(6) ?
Se1 Nb2 Se8 4_565 4_565 82.95(6) ?
Se5 Nb2 Se8 . 4_565 84.95(6) ?
Se6 Nb2 Se8 4_565 4_565 51.53(5) ?
Se4 Nb2 Se3 . 4_565 52.30(5) ?
Se1 Nb2 Se3 4_565 4_565 86.97(6) ?
Se5 Nb2 Se3 . 4_565 86.11(5) ?
Se6 Nb2 Se3 4_565 4_565 141.77(7) ?
Se8 Nb2 Se3 4_565 4_565 166.03(6) ?
Se4 Nb2 Se2 . 4_565 87.44(6) ?
Se1 Nb2 Se2 4_565 4_565 52.18(5) ?
Se5 Nb2 Se2 . 4_565 141.73(6) ?
Se6 Nb2 Se2 4_565 4_565 85.83(6) ?
Se8 Nb2 Se2 4_565 4_565 104.79(6) ?
Se3 Nb2 Se2 4_565 4_565 76.12(5) ?
Se4 Nb2 Se7 . . 82.68(6) ?
Se1 Nb2 Se7 4_565 . 141.10(7) ?
Se5 Nb2 Se7 . . 51.32(5) ?
Se6 Nb2 Se7 4_565 . 85.47(6) ?
Se8 Nb2 Se7 4_565 . 77.74(6) ?
Se3 Nb2 Se7 4_565 . 104.75(6) ?
Se2 Nb2 Se7 4_565 . 166.32(6) ?
Se4 Nb2 Nb3 . 4_565 126.02(6) ?
Se1 Nb2 Nb3 4_565 4_565 53.85(5) ?
Se5 Nb2 Nb3 . 4_565 125.82(5) ?
Se6 Nb2 Nb3 4_565 4_565 54.38(4) ?
Se8 Nb2 Nb3 4_565 4_565 52.64(4) ?
Se3 Nb2 Nb3 4_565 4_565 126.88(5) ?
Se2 Nb2 Nb3 4_565 4_565 52.17(4) ?
Se7 Nb2 Nb3 . 4_565 128.36(5) ?
Se4 Nb2 Nb1 . . 53.67(5) ?
Se1 Nb2 Nb1 4_565 . 125.52(6) ?
Se5 Nb2 Nb1 . . 54.53(4) ?
Se6 Nb2 Nb1 4_565 . 126.27(5) ?
Se8 Nb2 Nb1 4_565 . 128.22(6) ?
Se3 Nb2 Nb1 4_565 . 52.20(4) ?
Se2 Nb2 Nb1 4_565 . 126.96(5) ?
Se7 Nb2 Nb1 . . 52.57(4) ?
Nb3 Nb2 Nb1 4_565 . 179.08(5) yes
Cl1 Nb3 Cl3 . . 78.87(13) ?
Cl1 Nb3 Se2 . . 81.88(9) ?
Cl3 Nb3 Se2 . . 84.09(9) ?
Cl1 Nb3 Se8 . . 128.99(10) ?
Cl3 Nb3 Se8 . . 149.00(11) ?
Se2 Nb3 Se8 . . 110.40(6) ?
Cl1 Nb3 Se1 . . 133.16(10) ?
Cl3 Nb3 Se1 . . 83.07(10) ?
Se2 Nb3 Se1 . . 53.36(5) ?
Se8 Nb3 Se1 . . 84.38(6) ?
Cl1 Nb3 Se6 . . 80.51(9) ?
Cl3 Nb3 Se6 . . 158.70(12) ?
Se2 Nb3 Se6 . . 87.78(6) ?
Se8 Nb3 Se6 . . 52.15(5) ?
Se1 Nb3 Se6 . . 107.61(6) ?
Cl1 Nb3 Se12 . . 129.12(10) ?
Cl3 Nb3 Se12 . . 75.73(10) ?
Se2 Nb3 Se12 . . 136.91(7) ?
Se8 Nb3 Se12 . . 75.26(6) ?
Se1 Nb3 Se12 . . 86.28(6) ?
Se6 Nb3 Se12 . . 122.37(7) ?
Cl1 Nb3 Se10 . . 83.72(10) ?
Cl3 Nb3 Se10 . . 84.67(9) ?
Se2 Nb3 Se10 . . 163.19(7) ?
Se8 Nb3 Se10 . . 85.47(6) ?
Se1 Nb3 Se10 . . 137.10(7) ?
Se6 Nb3 Se10 . . 98.36(6) ?
Se12 Nb3 Se10 . . 50.84(6) ?
Cl1 Nb3 Nb2 . 4_565 114.40(9) ?
Cl3 Nb3 Nb2 . 4_565 132.36(9) ?
Se2 Nb3 Nb2 . 4_565 55.50(5) ?
Se8 Nb3 Nb2 . 4_565 54.91(4) ?
Se1 Nb3 Nb2 . 4_565 53.77(4) ?
Se6 Nb3 Nb2 . 4_565 53.90(5) ?
Se12 Nb3 Nb2 . 4_565 115.37(6) ?
Se10 Nb3 Nb2 . 4_565 139.80(6) ?
Se2 Se1 Nb2 . 4_565 65.18(5) ?
Se2 Se1 Nb3 . . 62.07(6) ?
Nb2 Se1 Nb3 4_565 . 72.37(5) ?
Se1 Se2 Nb3 . . 64.57(5) ?
Se1 Se2 Nb2 . 4_565 62.64(6) ?
Nb3 Se2 Nb2 . 4_565 72.33(5) ?
Se4 Se3 Nb1 4_565 4_565 64.28(6) ?
Se4 Se3 Nb2 4_565 4_565 62.53(6) ?
Nb1 Se3 Nb2 4_565 4_565 72.39(5) ?
Se3 Se4 Nb1 4_565 . 62.24(5) ?
Se3 Se4 Nb2 4_565 . 65.18(5) ?
Nb1 Se4 Nb2 . . 72.65(5) ?
Se7 Se5 Nb2 . . 65.48(6) ?
Se7 Se5 Nb1 . . 62.40(6) ?
Nb2 Se5 Nb1 . . 71.73(5) ?
Se8 Se6 Nb2 . 4_565 64.74(6) ?
Se8 Se6 Nb3 . . 62.37(5) ?
Nb2 Se6 Nb3 4_565 . 71.72(5) ?
Se5 Se7 Nb1 . . 65.58(6) ?
Se5 Se7 Nb2 . . 63.21(6) ?
Nb1 Se7 Nb2 . . 72.02(5) ?
Se6 Se8 Nb3 . . 65.48(6) ?
Se6 Se8 Nb2 . 4_565 63.73(6) ?
Nb3 Se8 Nb2 . 4_565 72.45(5) ?
Se11 Se9 Nb1 . 4_565 64.54(6) ?
Nb1 Se9 Nb1 4_565 . 89.66(8) ?
Se12 Se10 Nb3 . . 64.01(6) ?
Nb3 Se10 Nb3 . 4_575 89.82(8) ?
Se9 Se11 Nb1 . . 64.86(6) ?
Nb1 Se11 Nb1 . 4_565 89.97(8) ?
Se10 Se12 Nb3 . 4_575 65.15(6) ?
Nb3 Se12 Nb3 4_575 . 90.91(8) ?
Nb3 Cl3 Nb3 4_575 . 96.62(15) yes
Nb1 Cl4 Nb1 4_565 . 96.85(17) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb1 Cl2 4_565 2.497(3) yes
Nb1 Cl4 . 2.549(3) yes
Nb1 Se3 4_565 2.5761(19) yes
Nb1 Se7 . 2.5942(19) yes
Nb1 Se4 . 2.623(2) yes
Nb1 Se5 . 2.6654(19) yes
Nb1 Se11 . 2.6975(18) yes
Nb1 Se9 . 2.7047(19) yes
Nb2 Se4 . 2.6234(19) yes
Nb2 Se1 4_565 2.6283(18) yes
Nb2 Se5 . 2.639(2) yes
Nb2 Se6 4_565 2.6423(19) yes
Nb2 Se8 4_565 2.6649(18) yes
Nb2 Se3 4_565 2.6837(19) yes
Nb2 Se2 4_565 2.6861(19) yes
Nb2 Se7 . 2.6895(19) yes
Nb3 Cl1 . 2.492(4) yes
Nb3 Cl3 . 2.563(3) yes
Nb3 Se2 . 2.5741(18) yes
Nb3 Se8 . 2.589(2) yes
Nb3 Se1 . 2.6311(19) yes
Nb3 Se6 . 2.6586(19) yes
Nb3 Se12 . 2.686(2) yes
Nb3 Se10 . 2.7114(19) yes
Nb1 Nb2 . 3.1075(18) yes
Nb2 Nb3 4_565 3.1053(19) yes
Se1 Se2 . 2.338(2) yes
Se3 Se4 4_565 2.339(2) yes
Se5 Se7 . 2.308(2) yes
Se6 Se8 . 2.307(2) yes
Se9 Se11 . 2.309(3) yes
Se10 Se12 . 2.317(3) yes
