Electronic Effects of Ligand Substitution on Spin Crossover in a Series of Diiminoquinonoid-Bridged Fe(II)2 Complexes.
Park, Jesse G.; Jeon, Ie-Rang; Harris, T. David; Inorganic chemistry 54 (2015) 359–369; doi:10.1021/ic5025586

data_4341889
_publ_section_title
;
 Electronic Effects of Ligand Substitution on Spin Crossover in a Series
 of Diiminoquinonoid-Bridged Fe(II)2 Complexes.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              359
_journal_page_last               369
_journal_paper_doi               10.1021/ic5025586
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'2(C32 H12 B F24), C54 H46 Br2 Fe2 N10 O2, C4 O'
_chemical_formula_sum            'C128 H92 B2 Br2 F48 Fe2 N10 O3'
_chemical_formula_weight         3023.25
_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_date             2014-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                85.473(2)
_cell_angle_beta                 76.051(2)
_cell_angle_gamma                78.445(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3771(7)
_cell_length_b                   16.8442(10)
_cell_length_c                   17.5919(10)
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    100
_cell_measurement_theta_max      65.10
_cell_measurement_theta_min      2.59
_cell_volume                     3485.5(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33648
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.110
_diffrn_reflns_theta_min         2.589
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.380
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5939
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1011 before and 0.0344 after correction.
The Ratio of minimum to maximum transmission is 0.7891.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear greenish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         11767
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0565
_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^)+(0.1111P)^2^+3.4855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10798
_reflns_number_total             11767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5025586_si_002.cif
_cod_data_source_block           compound_2_100k
_cod_depositor_comments
'Adding full bibliography for 4341887--4341894.cif.'
_cod_database_code               4341889
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Others
 Fixed Sof: F51A(0.5) F51B(0.5)
 Fixed Uiso: H2(0.043) H4(0.045) H6(0.048) H8(0.055) H10(0.066) H12(0.057)
 H14(0.048) H15(0.06) H17(0.069) H18(0.046) H20(0.046) H21(0.05) H30A(0.057)
 H30B(0.057) H32(0.052) H33(0.058) H34(0.057) H35(0.05) H36(0.116) H38(0.189)
 H39(0.196) H40(0.127) H42A(0.068) H42B(0.068) H43A(0.092) H43B(0.092)
 H45(0.086) H46(0.079) H47(0.063) H48(0.05) H49(0.074) H52(0.046) H79(0.074)
 H80(0.059) H81(0.074)
 Fixed X: H2(0.6158) H4(0.2787) H6(0.4341) H8(0.5119) H10(0.6111) H12(0.7607)
 H14(0.7909) H15(0.621) H17(0.7786) H18(0.8966) H20(0.6466) H21(0.9743)
 H30A(1.2168) H30B(1.1882) H32(1.0365) H33(0.8393) H34(0.7436) H35(0.8477)
 H36(1.0174) H38(1.0941) H39(1.2731) H40(1.375) H42A(1.3587) H42B(1.367)
 H43A(1.3526) H43B(1.3006) H45(1.2748) H46(1.1604) H47(0.9989) H48(0.6761)
 H49(0.48) H52(0.7112) H79(1.0212) H80(0.5137) H81(0.3992)
 Fixed Y: H2(0.4384) H4(0.4876) H6(0.2602) H8(0.2762) H10(0.0574) H12(0.1125)
 H14(0.3231) H15(0.1397) H17(0.1643) H18(0.2438) H20(0.3976) H21(0.4021)
 H30A(0.1748) H30B(0.1425) H32(0.1427) H33(0.1814) H34(0.2804) H35(0.3385)
 H36(0.2595) H38(0.1632) H39(0.0845) H40(0.1032) H42A(0.163) H42B(0.2499)
 H43A(0.3147) H43B(0.269) H45(0.4031) H46(0.53) H47(0.4998) H48(0.5476)
 H49(0.5717) H52(0.6627) H79(0.579) H80(0.688) H81(0.642)
 Fixed Z: H2(0.1763) H4(0.2738) H6(0.2067) H8(0.053) H10(-0.0473) H12(0.1177)
 H14(0.2366) H15(0.2507) H17(0.422) H18(0.1133) H20(0.0382) H21(-0.0681) H30A(-
 0.2044) H30B(-0.279) H32(-0.1164) H33(-0.076) H34(-0.1509) H35(-0.2622) H36(-
 0.4723) H38(-0.5672) H39(-0.5721) H40(-0.4797) H42A(-0.3488) H42B(-0.3918)
 H43A(-0.2873) H43B(-0.2077) H45(-0.139) H46(-0.1112) H47(-0.2758) H48(-0.6205)
 H49(-0.5708) H52(-0.4366) H79(-0.1801) H80(-0.3889) H81(-0.4562)
;
_shelx_res_checksum              49007
_shelx_hkl_checksum              49715
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'