Redox-Active Ligands and Organic Radical Chemistry
Di Zhu; Indira Thapa; Ilia Korobkov; Sandro Gambarotta; Peter H. M. Budzelaar; Inorganic Chemistry 50 (2011) 9879–9887; doi:10.1021/ic2002145

data_4326431
_publ_contact_author
;
        Sandro Gambarotta
        Department of Chemistry
        University of Ottawa
        Ottawa, ON K1N 6N5
        Canada
;
_publ_contact_author_email       sgambaro@science.uottawa.ca
_publ_contact_author_fax         '+1 613 562 5170'
_publ_contact_author_phone       '+1 613 562 5800 x 5199'
_publ_section_title
;
 Redox-Active Ligands and Organic Radical Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9879
_journal_page_last               9887
_journal_paper_doi               10.1021/ic2002145
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C34 H46 N3 Ni'
_chemical_formula_weight         555.45
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.557(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.268(8)
_cell_length_b                   14.920(8)
_cell_length_c                   14.715(8)
_cell_measurement_temperature    202(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.24
_cell_volume                     3096(3)
_computing_cell_refinement       'SMART 1K, Bruker (2000)'
_computing_data_collection       'SMART 1K, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      202(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26169
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+0.9822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                3451
_reflns_number_total             5871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2002145_si_002_2.cif
_cod_data_source_block           08017
_cod_database_code               4326431