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_7027660
_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         'C18 H29 N4 Ni O S2 1+, Cl O4 1-'
_chemical_formula_sum            'C18 H29 Cl N4 Ni O5 S2'
_chemical_formula_weight         539.72
_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             'Tue May  7 12:36:30 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.03(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.779(4)
_cell_length_b                   13.233(3)
_cell_length_c                   14.732(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      13.0
_cell_volume                     2261.2(10)
_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      294
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.02541
_diffrn_orient_matrix_UB_12      0.04209
_diffrn_orient_matrix_UB_13      0.05621
_diffrn_orient_matrix_UB_21      0.00223
_diffrn_orient_matrix_UB_22      0.06103
_diffrn_orient_matrix_UB_23      -0.03972
_diffrn_orient_matrix_UB_31      -0.08235
_diffrn_orient_matrix_UB_32      0.01467
_diffrn_orient_matrix_UB_33      0.00369
_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  0.091
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3856
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -0.60
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_T_max  1.374
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'amber-yellow prism'
_exptl_crystal_F_000             1128.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.80
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2238
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I)+(0.02I)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          2238
_reflns_number_total             3643
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            905268bsup1.cif
_cod_data_source_block           (1)_C18H29ClN4NiO5S2
_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        2261(1)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C18 H29 Cl N4 Ni O5 S2 '
_cod_database_code               7027660