(2-Thioxo-1,3-dithiole-4,5-dithiolato)(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine)nickel(II)
Sheng, T.; Wu, X.; Huang, Q.; Wang, Q.; Acta Crystallographica Section C 52 (1996) 539–541; doi:10.1107/S0108270195009826

data_2004642
_publ_section_title
(2-Thioxo-1,3-dithiole-4,5-dithiolato)(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine)nickel(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              539
_journal_page_last               541
_journal_paper_doi               10.1107/S0108270195009826
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C3 S5)(C6 H16 N2)]'
_chemical_formula_sum            'C9 H16 N2 Ni S5'
_chemical_formula_weight         371.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 98.14(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.334(8)
_cell_length_b                   11.112(5)
_cell_length_c                   14.526(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      10
_cell_volume                     1491.4(17)
_computing_cell_refinement       CONTROL
_computing_data_collection
'CONTROL (Molecular Structure Corporation, 1988)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2963
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.96
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_type   'refined from \DF (Walker & Stuart, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1356
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)^2^ + (0.020F~o~)^2^ + 1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          1356
_reflns_number_total             2780
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1191.cif
_cod_data_source_block           mu1191a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~)^2^ +
(0.020F~o~)^2^ + 1]' 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~o~)^2^ + (0.020F~o~)^2^ + 1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1491(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004642