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_4326432
_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            'C86 H126 N6 Ni2 O5'
_chemical_formula_weight         1441.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.447(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.340(3)
_cell_length_b                   13.5083(14)
_cell_length_c                   24.279(3)
_cell_measurement_reflns_used    9600
_cell_measurement_temperature    202(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.27
_cell_volume                     8145.8(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      202(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1114
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36225
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.9267
_exptl_absorpt_correction_T_min  0.9040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8284
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0799P)^2^+2.0303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                4614
_reflns_number_total             8284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2002145_si_002_3.cif
_cod_data_source_block           08109
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' 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        8145.6(15)
_cod_database_code               4326432