Multiple Bistability in Quinonoid-Bridged Diiron(II) Complexes: Influence of Bridge Symmetry on Bistable Properties.
van der Meer, Margarethe; Rechkemmer, Yvonne; Breitgoff, Frauke D.; Marx, Raphael; Neugebauer, Petr; Frank, Uta; van Slageren, Joris; Sarkar, Biprajit; Inorganic chemistry 55 (2016) 11944–11953; doi:10.1021/acs.inorgchem.6b02097

data_4349199
_publ_section_title
;
 Multiple Bistability in Quinonoid-Bridged Diiron(II) Complexes: Influence
 of Bridge Symmetry on Bistable Properties.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11944
_journal_page_last               11953
_journal_paper_doi               10.1021/acs.inorgchem.6b02097
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C66 H66 F6 Fe2 N12 O8 S2'
_chemical_formula_weight         1445.12
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.230(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.183(5)
_cell_length_b                   8.229(2)
_cell_length_c                   21.938(7)
_cell_measurement_reflns_used    3448
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      1.27
_cell_volume                     3371.2(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35558
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.119
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_min         1.274
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       needle
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+9.8115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3448
_reflns_number_total             5990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02097_si_002.cif
_cod_data_source_block           sar343m
_cod_original_cell_volume        3371.2(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349199
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41931
_shelx_hkl_checksum              54246