#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001511.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_2001511
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            'C4 H7 Cl6 N2 Nb'
_chemical_formula_weight         388.74
_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                 99.41(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.430(10)
_cell_length_b                   6.851(2)
_cell_length_c                   17.650(10)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    200
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     2556(2)
_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  0.022
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4266_(hkl,_h+k_=_2n)
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.132
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.02
_exptl_crystal_description       'approximately spherical'
_exptl_crystal_size_rad          0.17
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.39
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    'H atoms fixed'
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1695
_refine_ls_R_factor_obs          0.030
_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         0.038
_reflns_number_observed          1695
_reflns_number_total             2451
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cd1013.cif
_cod_data_source_block           cd1013_structure_2_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        2555(2)
_cod_original_formula_sum        'C4 H7 Cl6 N2 Nb  '
_cod_database_code               2001511
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 .33780(10) .2500 .028
Nb(2) .2500 .2500 0 .020
Cl(1) .06660(10) .3302(2) .15690(10) .036
Cl(2) -.06410(10) .5737(2) .18170(10) .036
Cl(3) .06170(10) .0877(2) .31940(10) .051
Cl(4) .14340(10) .1780(2) .00020(10) .036
Cl(5) .28020(10) -.0459(2) .06470(10) .029
Cl(6) .25470(10) .4106(2) .11830(10) .041
N(1) .3688(2) .2153(6) .4371(2) .028
N(3) .4418(2) .3341(7) .3842(3) .036
C(2) .3804(2) .2993(7) .3731(3) .027
C(4) .4695(3) .2704(8) .4543(3) .040
C(5) .4243(2) .1959(8) .4882(3) .035
C(6) .3335(3) .3461(9) .3041(3) .047
H(1) .351 .165 .468 ?
H(3) .460 .386 .354 ?
H(4) .511 .277 .474 ?
H(5) .429 .143 .535 ?
H(61) .287 .300 .312 ?
H(62) .346 .271 .255 ?
H(63) .333 .502 .294 ?
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) 91.56(6) yes
Cl(1) Nb(1) Cl(3) 89.66(6) yes
Cl(1) Nb(1) Cl(1ii) 177.46(6) yes
Cl(1) Nb(1) Cl(2ii) 90.18(6) yes
Cl(1) Nb(1) Cl(3ii) 88.51(6) yes
Cl(2) Nb(1) Cl(3) 177.55(6) yes
Cl(2) Nb(1) Cl(2ii) 91.98(6) yes
Cl(2) Nb(1) Cl(3ii) 90.12(6) yes
Cl(3) Nb(1) Cl(3ii) 87.80(6) yes
Cl(4) Nb(2) Cl(5) 90.50(6) yes
Cl(4) Nb(2) Cl(6) 89.85(6) yes
Cl(4) Nb(2) Cl(5iii) 89.50(6) yes
Cl(4) Nb(2) Cl(6iii) 90.15(6) yes
Cl(5) Nb(2) Cl(6) 90.21(6) yes
Cl(5) Nb(2) Cl(6iii) 98.79(6) yes
C(2) N(1) C(5) 109.7(4) yes
N(1) C(2) N(3) 105.8(4) yes
C(2) N(3) C(4) 110.8(5) yes
N(3) C(4) C(5) 107.1(5) yes
C(4) C(5) N(1) 106.6(5) yes
N(1) C(2) C(6) 126.7(4) yes
N(3) C(2) C(6) 127.5(5) 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) 2.347(2) yes
Nb(1) Cl(2) 2.326(2) yes
Nb(1) Cl(3) 2.378(2) yes
Nb(2) Cl(4) 2.338(2) yes
Nb(2) Cl(5) 2.365(2) yes
Nb(2) Cl(6) 2.348(2) yes
N(1) C(2) 1.327(6) yes
N(1) C(5) 1.377(7) yes
C(2) N(3) 1.320(6) yes
N(3) C(4) 1.354(8) yes
C(4) C(5) 1.322(9) yes
C(2) C(6) 1.482(7) yes
