A Unique Mononuclear Nickel Disulfonato Complex Obtained by Oxidation of a Mononuclear Nickel Dithiolate Complex
Richard K. Henderson; Elisabeth Bouwman; Anthony L. Spek; Jan Reedijk; Inorganic Chemistry 36 (1997) 4616–4617; doi:10.1021/ic9707218

data_4323633
_publ_contact_author
;   Dr. A.L. Spek
    Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       spea@xray.chem.ruu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_phone       '+31 30 2532538'
_publ_section_title
;
 A Unique Mononuclear Nickel Disulfonato Complex Obtained by Oxidation of
 a Mononuclear Nickel Dithiolate Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4616
_journal_page_last               4617
_journal_paper_doi               10.1021/ic9707218
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        'see paper'
_chemical_formula_moiety         'C8 H22 N2 Ni O8 S2,2(H2 O)'
_chemical_formula_sum            'C8 H26 N2 Ni O10 S2'
_chemical_formula_weight         433.14
_chemical_melting_point          ?
_chemical_name_systematic
;
Bisaqua-[N,N'-dimethyl-N,N'-bis(mercaptoethyl)propylenediamine]nickel(II)
dihydrate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             04-Dec-96
_audit_creation_method           'PLATON <TABLE CSD> option'
_cell_angle_alpha                90
_cell_angle_beta                 100.907(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4780(8)
_cell_length_b                   9.4442(5)
_cell_length_c                   12.5055(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    250
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1679.03(16)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_diffrn_ambient_temperature      250
_diffrn_measurement_device       CAD4T
_diffrn_measurement_method       Omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3997
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.45
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            greenish
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.461
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1925
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.8280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.066
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1687
_reflns_number_total             1925
_reflns_observed_criterion       >2sigma(i)
_cod_data_source_file            ic9707218.cif
_cod_data_source_block           s1545f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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^)+(0.0380P)^2^+0.8280P] 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^)+(0.0380P)^2^+0.8280P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4323633