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_4312074
_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         'C28 H36 Cl N3 O Ni '
_chemical_formula_sum            'C28 H36 Cl N3 Ni O'
_chemical_formula_weight         524.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.06(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.475(4)
_cell_length_b                   18.482(6)
_cell_length_c                   13.785(6)
_cell_measurement_reflns_used    10195
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2627.7(17)
_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    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_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  0.116
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25204
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6005
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.0148
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.00500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                3358
_reflns_number_total             6005
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic049040ksi20040720_024225.cif
_cod_data_source_block           SHIMAZAKI
_cod_original_cell_volume        2627(1)
_cod_original_formula_sum        'C28 H36 Cl N3 O Ni '
_cod_database_code               4312074