Bis(tetra-<i>n</i>-butylammonium) Bis(1,1-dicyanoethylene-2,2-dithiolato)nickelate(II)
Dong, Gang; Fronczek, Frank R.; Watkins, Steven F.; Bernal, Ivan; Acta Crystallographica Section C 54 (1998) IUC9800045–; doi:10.1107/S0108270198099351

data_2007666
_publ_section_title
;
 Bis(tetra-<i>n</i>-butylammonium)
 Bis(1,1-dicyanoethylene-2,2-dithiolato)nickelate(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800045
_journal_paper_doi               10.1107/S0108270198099351
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C16 H36 N )2 [Ni (C4 N2 S2 )2 ]'
_chemical_formula_moiety         '2(C16 H36 N 1+), Ni C8 N4 S4 2-'
_chemical_formula_sum            'C40 H72 N6 Ni S4'
_chemical_formula_weight         824.03
_chemical_name_systematic
;
Tetra-n-butylammonium Bis(1,1-dicyanoethylene-2,2-dithiolato)nickelate(II)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 108.210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0280(10)
_cell_length_b                   8.6312(6)
_cell_length_c                   20.615(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      29
_cell_measurement_theta_min      13
_cell_volume                     2371.0(4)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_publication_material  CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5111
_diffrn_reflns_theta_max         75.0
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.44
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   psi_scans_(North,_et_al.,_1968)
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.07
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       2.82E-6(7)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.447
_refine_ls_hydrogen_treatment    calculated
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4127
_refine_ls_R_factor_obs          .061
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0004 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .057
_reflns_number_observed          4127
_reflns_number_total             4600
_reflns_observed_criterion       I>0
_cod_data_source_file            qb0057.cif
_cod_data_source_block           Ni_iMNT
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0004
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0004 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2371.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40 H72 N6 Ni1 S4'
_cod_database_code               2007666
_cod_database_fobs_code          2007666