Electron-donating substituent influence on the spin-crossover phenomenon in iron(III) bis-o-iminobenzosemiquinonates
Ershova, Irina V.; Bogomyakov, Artem S.; Kubrin, Stanislav P.; Fukin, Georgy K.; Piskunov, Alexandr V.; Inorganica Chimica Acta 503 (2020) 119402–; doi:10.1016/j.ica.2019.119402

data_1565287
_publ_section_title
;
 Electron-donating substituent influence on the spin-crossover phenomenon
 in iron(III) bis-o-iminobenzosemiquinonates
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119402
_journal_paper_doi               10.1016/j.ica.2019.119402
_journal_volume                  503
_journal_year                    2020
_chemical_formula_moiety         'C44 H58 Br Fe N2 O2'
_chemical_formula_sum            'C44 H58 Br Fe N2 O2'
_chemical_formula_weight         782.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                106.411(2)
_cell_angle_beta                 110.640(2)
_cell_angle_gamma                91.246(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7668(7)
_cell_length_b                   13.2659(7)
_cell_length_c                   14.0830(8)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.51
_cell_volume                     2121.5(2)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL 2014/7'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18264
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.791
_diffrn_reflns_theta_min         2.514
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       prism
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         18264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+4.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15858
_reflns_number_total             18264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-503-119402.cif
_cod_data_source_block           feisqbr_100K
_cod_database_code               1565287
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.936