Bivalent, Trivalent, and Tetravalent Nickel Complexes with a Common Tridentate Deprotonated Pyridine Bis-Amide Ligand. Molecular Structures of Nickel(II) and Nickel(IV) and Redox Activity
Apurba Kumar Patra; Rabindranath Mukherjee; Inorganic Chemistry 38 (1999) 1388–1393; doi:10.1021/ic980672e

data_4321858
_publ_contact_author
;
     Prof. R. N. Mukherjee
     Indian Institute of Technology Kanpur
     Department of Chemistry
     208 016
     Kanpur
     India
;
_publ_contact_author_email       rnm@iitk.ernet.in
_publ_section_title
;
 Bivalent, Trivalent, and Tetravalent Nickel Complexes with a Common
 Tridentate Deprotonated Pyridine Bis-Amide Ligand. Molecular Structures
 of Nickel(II) and Nickel(IV) and Redox Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1388
_journal_page_last               1393
_journal_paper_doi               10.1021/ic980672e
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'Synthesized in the laboratory'
_chemical_formula_analytical     'C38 H27.5 N6 O4.75 Ni'
_chemical_formula_moiety         'Ni 4+, C38 N6 O4 H26 4-  O0.75 H1.5'
_chemical_formula_structural
'(Ni(C19 N3 O2 H13)(C19 N3 O2 H13)) (O0.75 H1.5)'
_chemical_formula_sum            'C38 H27.5 N6 Ni O4.75'
_chemical_formula_weight         702.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             98-00-08
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 99.68(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   14.874(7)
_cell_length_b                   13.300(4)
_cell_length_c                   16.604(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      9.66
_cell_volume                     3238(2)
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_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
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_computing_structure_solution    xtal_SIMPEL
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_diffrn_attenuator_code          13.364
_diffrn_measurement_device       CAD4mach
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_diffrn_radiation_detector       'proportional counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed xray_tube'
_diffrn_radiation_type           'Mo K-alpha'
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_diffrn_reflns_av_R_equivalents  .124
_diffrn_reflns_av_sigmaI/netI    .128
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6220
_diffrn_reflns_reduction_process No_monochr_Lp_applied
_diffrn_reflns_theta_max         25.
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        1.17
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_T_max  0.8323
_exptl_absorpt_correction_T_min  0.8317
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             1453.68
_exptl_crystal_preparation
'Ether diffusion to a chloroform solution of the compound'
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.143
_refine_diff_density_min         -2.031
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_expression no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.984
_refine_ls_goodness_of_fit_obs   1.305
_refine_ls_hydrogen_treatment    no
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     451
_refine_ls_number_reflns         2366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .164
_refine_ls_R_factor_obs          .061
_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .159
_refine_ls_wR_factor_obs         .064
_reflns_d_resolution_high        .841
_reflns_d_resolution_low         16.368
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_observed          2368
_reflns_number_total             5697
_reflns_observed_criterion       refl_observed_if_Inet_>_.000_sigma(Inet)
_cod_data_source_file            ic980672e_2.cif
_cod_data_source_block           C38H27.5N6O4.75Ni
_cod_original_sg_symbol_Hall     -P_2yab
_cod_original_formula_sum        'C38 H27.5 N6 O4.75 Ni'
_cod_database_code               4321858