Indirect Magnetic Exchange between o-Iminosemiquinonate Ligands Controlled by Apical Substituent in Pentacoordinated Gallium(III) Complexes.
Piskunov, Alexander V.; Ershova, Irina V.; Bogomyakov, Artem S.; Starikov, Andrey G.; Fukin, Georgy K.; Cherkasov, Vladimir K.; Inorganic chemistry 54 (2015) 6090–6099; doi:10.1021/acs.inorgchem.5b00520

data_4343282
_publ_section_title
;
 Indirect Magnetic Exchange between o-Iminosemiquinonate Ligands
 Controlled by Apical Substituent in Pentacoordinated Gallium(III)
 Complexes.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6090
_journal_page_last               6099
_journal_paper_doi               10.1021/acs.inorgchem.5b00520
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C55 H81 Ga I N2 O2'
_chemical_formula_weight         998.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.4102(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0651(12)
_cell_length_b                   21.6846(12)
_cell_length_c                   25.8774(15)
_cell_measurement_reflns_used    9267
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.57
_cell_volume                     10800.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            106222
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       prism
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.999
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         21126
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0600P)^2^+6.9771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17544
_reflns_number_total             21126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00520_si_003.cif
_cod_data_source_block           gaisqim
_cod_depositor_comments
'Adding full bibliography for 4343281--4343283.cif.'
_cod_database_code               4343282
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.887
_shelx_res_checksum              70293
_shelx_hkl_checksum              61766