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_4349200
_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            'C56 H55 Cl6 F6 Fe2 N9 O9 S2'
_chemical_formula_weight         1500.61
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_space_group_name_Hall           '-P 1'
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_cell_angle_beta                 95.369(8)
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_cell_length_c                   20.302(7)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.23
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_cell_volume                     3132.4(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.984
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.227
_diffrn_reflns_theta_max         25.227
_diffrn_reflns_theta_min         1.606
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       needle
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.673
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11129
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_refine_ls_restrained_S_all      1.001
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_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^)+(0.1728P)^2^+14.0077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7611
_reflns_number_total             11129
_reflns_threshold_expression     'I > 2\s(I)'
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