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_4312075
_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         'C29 H38 Cl N3 O Ni '
_chemical_formula_sum            'C29 H38 Cl N3 Ni O'
_chemical_formula_weight         538.79
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.7377(3)
_cell_length_b                   15.1861(3)
_cell_length_c                   35.4669(9)
_cell_measurement_reflns_used    37170
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_cell_volume                     5783.4(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 0.9927
_diffrn_measured_fraction_theta_max 0.9927
_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  0.099
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35419
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.84
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6558
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.0026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                2554
_reflns_number_total             6558
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic049040ksi20040720_024311.cif
_cod_data_source_block           NiMepy2
_cod_original_cell_volume        5783.3(3)
_cod_original_formula_sum        'C29 H38 Cl N3 O Ni '
_cod_database_code               4312075