Structures of hexachloroniobate(V) salts of the 1-methylimidazole/1-methylimidazolium and 2-methylimidazolium cations
Therrien, B.; Beauchamp, A. L.; Acta Crystallographica Section C 49 (1993) 1303–1307; doi:10.1107/S0108270192012952

data_2001511
_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       \w/2\q
_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/[\s^2^(F)+0.0001F^2^]'
_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