<i>N</i>-Methylquinolinium Bis(6,7-dihydro-5<i>H</i>-1,4-dithiepine-2,3-dithiolato)nickelate(III)
Zuo, J.-L.; Xiong, R.-G.; You, X.-Z.; Huang, X.-Y.; Acta Crystallographica Section C 52 (1996) 46–48; doi:10.1107/S0108270195009838

data_2004410
_publ_section_title
;
 <i>N</i>-Methylquinolinium
 Bis(6,7-dihydro-5<i>H</i>-1,4-dithiepine-2,3-dithiolato)nickelate(III)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              46
_journal_page_last               48
_journal_paper_doi               10.1107/S0108270195009838
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C20 H22 N Ni S8'
_chemical_formula_weight         591.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 106.780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.275(2)
_cell_length_b                   9.588(4)
_cell_length_c                   17.717(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.86
_cell_measurement_theta_min      8.57
_cell_volume                     2484.3(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0102
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4841
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -1.1
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8582
_exptl_absorpt_correction_type
'empirical, \y scan (TEXSAN; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.28
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.78
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3495
_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/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          3495
_reflns_number_total             4682
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1192.cif
_cod_data_source_block           mu1192a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2484.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004410