X-ray structure of a Ni(ii)-tri-phenoxyl radical complex.
Benisvy, Laurent; Zats, Galina M.; Fleker, Ohad; Yufit, Dmitry S.; Orio, Maylis; Romanenko, Galina; Ovcharenko, Victor; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17924–17926; doi:10.1039/c5dt03131a

data_7036617
_publ_section_title
;
 X-ray structure of a Ni(ii)-tri-phenoxyl radical complex.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17924
_journal_page_last               17926
_journal_paper_doi               10.1039/c5dt03131a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C56.40 H79.80 Cl4.80 F12 N6 Ni O3 Sb2'
_chemical_formula_sum            'C56.4 H79.8 Cl4.8 F12 N6 Ni O3 Sb2'
_chemical_formula_weight         1590.23
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-05-27 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.0749(6)
_cell_length_b                   15.0749(6)
_cell_length_c                   54.398(2)
_cell_measurement_reflns_used    206
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.368
_cell_measurement_theta_min      1.123
_cell_volume                     10705.9(7)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            18973
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.123
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4822.8
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.084
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4873
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.345
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+141.3820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4350
_reflns_number_total             4873
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03131a2.cif
_cod_data_source_block           2_lb2
_cod_depositor_comments
'Adding full bibliography for 7036616--7036617.cif.'
_cod_original_cell_volume        10705.9(9)
_cod_original_formula_sum        'C56.40 H79.80 Cl4.80 F12 N6 Ni O3 Sb2'
_cod_database_code               7036617
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.901
_shelxl_version_number           2013-4
_shelx_res_checksum              71828