Bis(tetra-<i>n</i>-butylammonium) Bis[(4-cyanophenyl)dithiocarbimato(2‒)-<i>S</i>,<i>S</i>']nickel(II)
Steen B. Schougaard; Thomas Pittelkow; Frederik Krebs; Sine Larsen; Henning O. Sørensen; Daniel R. Greve; Thomas Bjørnholm; Acta Crystallographica Section C 54 (1998) 470–473; doi:10.1107/S0108270197016971

data_2007134
_publ_section_title
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 Bis(tetra-<i>n</i>-butylammonium)
 Bis[(4-cyanophenyl)dithiocarbimato(2--)-<i>S</i>,<i>S</i>']nickel(II)
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              470
_journal_page_last               473
_journal_paper_doi               10.1107/S0108270197016971
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C16 H36 N)2 [Ni(C8 H4 N2 S2)2]'
_chemical_formula_sum            'C48 H80 N6 Ni S4'
_chemical_formula_weight         928.13
_chemical_name_systematic
;
 Bis[tetra-n-butylammonium]Bis[(4-cyanophenyl)dithocarbimato]Nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.31(2)
_cell_angle_beta                 94.12(3)
_cell_angle_gamma                90.67(2)
_cell_formula_units_Z            1
_cell_length_a                   8.540(3)
_cell_length_b                   9.536(2)
_cell_length_c                   15.819(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    122.0(5)
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      19.45
_cell_volume                     1282.6(7)
_computing_cell_refinement       XPRESS
_computing_data_collection       'Enraf-Nonius (Reference?) XPRESS'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.0(5)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12294
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Neddle
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.474
_refine_ls_goodness_of_fit_obs   2.639
_refine_ls_hydrogen_treatment
;
H atoms refined with individual isotropic displacement parameters
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         11248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.475
_refine_ls_restrained_S_obs      2.639
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_obs          .0352
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0621
_refine_ls_wR_factor_obs         .0607
_reflns_number_observed          9544
_reflns_number_total             11260
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1504.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^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^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007134