Anion dependent deprotection of a thioether group in Schiff base NS2 ligands results in new mononuclear and dinuclear thiolato nickel complexes
Bouwman, Elisabeth; Henderson, Richard K.; Powell, Annie K.; Reedijk, Jan; Smeets, Wilberth J. J.; Spek, Anthony L.; Veldman, Nora; Wocadlo, Sigrid; Journal of the Chemical Society, Dalton Transactions  (1998) 3495–; doi:10.1039/a805428b

data_7027004
_publ_section_title
;
 Anion dependent deprotection of a thioether group in Schiff base NS2
 ligands results in new mononuclear and dinuclear thiolato nickel
 complexes
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3495
_journal_paper_doi               10.1039/a805428b
_journal_year                    1998
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C26 H18 N2 Ni2 S4'
_chemical_formula_sum            'C26 H18 N2 Ni2 S4'
_chemical_formula_weight         604.08
_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                 123.665(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.753(3)
_cell_length_b                   11.9765(17)
_cell_length_c                   20.275(4)
_cell_measurement_temperature    150
_cell_volume                     2375.3(9)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  CAD4T
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_sigmaI/netI    0.1530
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7550
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.96
_exptl_absorpt_process_details   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3738
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1691
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[sigma^2^(Fo^2^) + (0.0584P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                1686
_reflns_number_total             3738
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            805428bsup1.cif
_cod_data_source_block           s1599a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7027004