Electronic and spin delocalization in a switchable trinuclear triphenylene trisemiquinone bridged Ni3 complex
Mallah, Talal; Wang, Yiting; Lambert, François; Riviere, Eric; Guillot, Régis; Herrero, Christian; Tissot, Antoine; Halime, Zakaria; Chemical Communications  (2019) –; doi:10.1039/C9CC05183J

data_7124195
_publ_section_title
;
 Electronic and spin delocalization in a switchable trinuclear
 triphenylene trisemiquinone bridged Ni3 complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05183J
_journal_year                    2019
_chemical_formula_moiety         'C153 H108 B3 N18 Ni3 O6, 7(C3 H6 O)'
_chemical_formula_sum            'C174 H150 B3 N18 Ni3 O13'
_chemical_formula_weight         2909.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-27 deposited with the CCDC.    2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                94.408(4)
_cell_angle_beta                 101.051(4)
_cell_angle_gamma                101.473(4)
_cell_formula_units_Z            2
_cell_length_a                   14.2552(18)
_cell_length_b                   17.287(2)
_cell_length_c                   32.407(4)
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.40
_cell_volume                     7626.3(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3232
_diffrn_reflns_av_unetI/netI     0.4473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            217860
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.951
_diffrn_reflns_theta_min         2.156
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'apex3 Bruker'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             3046
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1856
_refine_ls_number_reflns         47603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.3463
_refine_ls_R_factor_gt           0.1390
_refine_ls_shift/su_max          0.247
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+35.8419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2658
_refine_ls_wR_factor_ref         0.3393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16901
_reflns_number_total             47603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05183j2.cif
_cod_data_source_block           RX
_cod_original_cell_volume        7626.4(17)
_cod_database_code               7124195
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              93723