Nickel(II)-induced activation of a carbon‒nitrogen single bond(s) of a co-ordinated ligand by hydroxylated substrates: generation of mono- and bi-nuclear complexes with modified ligand frameworks †
Bhattacharyya, Sudeep; Ghosh, Dipesh; Endo, Akira; Shimizu, Kunio; Weakley, Timothy J. R.; Chaudhury, Muktimoy; Journal of the Chemical Society, Dalton Transactions  (1999) 3859–; doi:10.1039/a905268b

data_7027661
_publ_section_title
;
 Nickel(II)-induced activation of a carbon--nitrogen single bond(s) of a
 co-ordinated ligand by hydroxylated substrates: generation of mono- and
 bi-nuclear complexes with modified ligand frameworks&#x200A;&#x2020;
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3859
_journal_paper_doi               10.1039/a905268b
_journal_year                    1999
_chemical_formula_moiety         'C16 H25 N4 Ni S2 1+, Cl O4 1-'
_chemical_formula_sum            'C16 H25 Cl N4 Ni O4 S2'
_chemical_formula_weight         495.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             1998-11-23
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 99.381(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8562(12)
_cell_length_b                   20.9125(16)
_cell_length_c                   12.7270(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.0
_cell_volume                     2063.0(4)
_computing_cell_refinement       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'TEXSAN (Molecular Structure Corp., 1997)'
_computing_publication_material  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_refinement  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_solution    'TEXSAN (Molecular Structure Corp., 1997)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.00417
_diffrn_orient_matrix_UB_12      0.03784
_diffrn_orient_matrix_UB_13      0.04838
_diffrn_orient_matrix_UB_21      0.01349
_diffrn_orient_matrix_UB_22      -0.02916
_diffrn_orient_matrix_UB_23      0.06304
_diffrn_orient_matrix_UB_31      0.12821
_diffrn_orient_matrix_UB_32      0.00186
_diffrn_orient_matrix_UB_33      0.00486
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4026
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.30
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1032.00
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.61
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.49
_refine_ls_goodness_of_fit_ref   2.73
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I)+(0.02I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.062
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                2940
_reflns_number_total             3744
_reflns_threshold_expression     I>1.5\s(I)
_cod_data_source_file            905268bsup1.cif
_cod_data_source_block           (2)_C16H25ClN4NiO4S2
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C16 H25 Cl N4 Ni O4  S2 '
_cod_database_code               7027661