(3,7-Diethyl-3,7-diazanonane-1,9-dithiolato-<i>S</i>,<i>N</i>,<i>N</i>',<i>S</i>')nickel(II)
Jörg Schneider; Ralf Hauptmann; Frank Osterloh; Gerald Henkel; Acta Crystallographica Section C 55 (1999) 328–330; doi:10.1107/S0108270198012578

data_2008268
_publ_section_title
(3,7-Diethyl-3,7-diazanonane-1,9-dithiolato-<i>S</i>,<i>N</i>,<i>N</i>',<i>S</i>')nickel(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              328
_journal_page_last               330
_journal_paper_doi               10.1107/S0108270198012578
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (C11 H24 N2 S2)]'
_chemical_formula_moiety         'C11 H24 N2 Ni S2'
_chemical_formula_sum            'C11 H24 N2 Ni S2'
_chemical_formula_weight         307.15
_chemical_name_systematic
;
(3,7-diethyl-3,7-diazanonane-1,9-dithiolato-S,N,N'S')nickel(II)
;
_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           'SHELXL93 (Sheldrick, 1993)'
_audit_creation_method           'ct.exe (M. K\"ockerling, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.674(2)
_cell_length_b                   8.482(2)
_cell_length_c                   17.446(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    150
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1384.0(6)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1991)'
_computing_data_reduction        'XDISK in P3'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Siemens P4-RA'
_diffrn_measurement_method       '\w scans'
_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  0.014
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3191
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 99
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   'SHELXTL-Plus (Sheldrick, 1990)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.420
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3014
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.6577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                2723
_reflns_number_total             3014
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            jz1315.cif
_cod_data_source_block           jos01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.6577P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.0283P)^2^+0.6577P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1384.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008268