Nickel(II)-Phenoxyl Radical Complexes: Structure-Radical Stability Relationship
Yuichi Shimazaki; Stefan Huth; Satoru Karasawa; Shun Hirota; Yoshinori Naruta; Osamu Yamauchi; Inorganic Chemistry 43 (2004) 7816–7822; doi:10.1021/ic049040k

data_4312073
_publ_section_title
;
 Nickel(II)-Phenoxyl Radical Complexes: Structure-Radical Stability
 Relationship
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7816
_journal_page_last               7822
_journal_paper_doi               10.1021/ic049040k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C27 H36 Cl N3 O2 Ni '
_chemical_formula_sum            'C27 H36 Cl N3 Ni O2'
_chemical_formula_weight         528.75
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.2701(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8708(7)
_cell_length_b                   9.9638(4)
_cell_length_c                   17.9492(9)
_cell_measurement_reflns_used    15570
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.1
_cell_volume                     2657.4(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR88
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9900
_diffrn_measured_fraction_theta_max 0.9900
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24266
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.77
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5462
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                3042
_reflns_number_total             6042
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic049040ksi20040720_024158.cif
_cod_data_source_block           Ni
_cod_original_formula_sum        'C27 H36 Cl N3 O2 Ni '
_cod_database_code               4312073