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_7027662
_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         'C24 H41 N6 Ni2 S4 1+, Cl O4 1-'
_chemical_formula_structural     '(Ni2 (C10 H9 N2 S2 )2 (C5 H7 N2 )) (Cl O4 )'
_chemical_formula_sum            'C25 H41 Cl N6 Ni2 O4 S4'
_chemical_formula_weight         770.73
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      45
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_audit_creation_date             'Tue Apr  7 14:18:10 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.732(2)
_cell_length_b                   11.284(1)
_cell_length_c                   16.048(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      15.0
_cell_volume                     3392.1(6)
_computing_cell_refinement       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'TEXSAN (Molecular Structure Corp., 1989)'
_computing_publication_material  'TEXSAN (Molecular Structure Corp., 1989)'
_computing_structure_refinement  'TEXSAN (Molecular Structure Corp., 1989)'
_computing_structure_solution    'TEXSAN (Molecular Structure Corp., 1989)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.00069
_diffrn_orient_matrix_UB_12      -0.02206
_diffrn_orient_matrix_UB_13      0.08069
_diffrn_orient_matrix_UB_21      0.01309
_diffrn_orient_matrix_UB_22      0.04758
_diffrn_orient_matrix_UB_23      0.03563
_diffrn_orient_matrix_UB_31      -0.06091
_diffrn_orient_matrix_UB_32      0.00995
_diffrn_orient_matrix_UB_33      0.00854
_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  'no equivalent rflns measured'
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1686
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.47
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            rose-pink
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1312
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.034
_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_obs         0.042
_reflns_number_observed          1312
_reflns_number_total             1686
_reflns_observed_criterion       I>1.5s\(I)
_cod_data_source_file            905268bsup1.cif
_cod_data_source_block           (3)_C25H41ClN6Ni2O4S4
_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_cell_volume        3392(1)
_cod_original_sg_symbol_H-M      'I b a 2    '
_cod_original_formula_sum        'C25 H41 Cl N6 Ni2 O4  S4 '
_cod_database_code               7027662