#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/15/2001510.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_2001510
loop_
_publ_author_name
'Therrien, B.'
'Beauchamp, A. L.'
_publ_section_title
;
 Structures of hexachloroniobate(V) salts of the
 1-methylimidazole/1-methylimidazolium and 2-methylimidazolium cations
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1303
_journal_page_last               1307
_journal_paper_doi               10.1107/S0108270192012952
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H13 Cl6 N4 Nb'
_chemical_formula_weight         470.84
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.65(2)
_cell_angle_beta                 87.02(2)
_cell_angle_gamma                70.04(2)
_cell_formula_units_Z            1
_cell_length_a                   7.111(2)
_cell_length_b                   8.0420(10)
_cell_length_c                   8.045(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     423.92(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Mo K\=\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1716
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.626
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       'approximately spherical'
_exptl_crystal_size_rad          0.25
_refine_ls_goodness_of_fit_obs   2.69
_refine_ls_hydrogen_treatment    'H atoms fixed'
_refine_ls_number_parameters     88
_refine_ls_number_reflns         978
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0001F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          978
_reflns_number_total             1490
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cd1013.cif
_cod_data_source_block           cd1013_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+0.0001F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        424.0(2)
_cod_original_formula_sum        'C8 H13 Cl6 N4 Nb '
_cod_database_code               2001510
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Nb(1) 0 1.0000 0 .018
Cl(1) .0626(5) .9580(4) .2905(4) .029
Cl(2) -.0608(5) .7263(4) .0407(4) .033
Cl(3) .3421(5) .8500(5) -.0422(4) .035
N(1) .6986(14) .5693(13) .4194(12) .023
N(3) .5970(15) .8275(13) .4994(13) .025
C(2) .5913(19) .7467(17) .3747(16) .028
C(4) .7067(19) .6987(18) .6276(16) .027
C(5) .7696(18) .5373(16) .5810(15) .023
C(6) .727(2) .4340(17) .3131(17) .037
H(2) .528 .800 .273 ?
H(3) .547 .931 .501 ?
H(4) .733 .718 .729 ?
H(5) .842 .431 .642 ?
H(61) .859 .356 .327 ?
H(62) .646 .372 .340 ?
H(63) .713 .488 .202 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Nb(1) Cl(2) 90.50(10) yes
Cl(1) Nb(1) Cl(3) 90.10(10) yes
Cl(1) Nb(1) Cl(2i) 89.50(10) yes
Cl(1) Nb(1) Cl(3i) 89.90(10) yes
Cl(2) Nb(1) Cl(3) 90.40(10) yes
Cl(2) Nb(1) Cl(3i) 89.60(10) yes
C(2) N(1) C(5) 108.5(10) yes
C(2) N(1) C(6) 125.4(11) yes
C(5) N(1) C(6) 126.1(11) yes
N(1) C(2) N(3) 109.2(11) yes
C(2) N(3) C(4) 107.0(11) yes
N(3) C(4) C(5) 109.9(12) yes
C(4) C(5) N(1) 105.3(11) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Nb(1) Cl(1) 2.339(3) yes
Nb(1) Cl(2) 2.343(3) yes
Nb(1) Cl(3) 2.358(4) yes
N(1) C(2) 1.353(16) yes
N(1) C(5) 1.363(15) yes
C(2) N(3) 1.307(16) yes
N(3) C(4) 1.363(17) yes
C(4) C(5) 1.343(18) yes
N(1) C(6) 1.467(16) yes
