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_4341887
_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
'C54 H48 Fe2 N10 O2, 2(C32 H12 B F24), 4(C4 O)'
_chemical_formula_sum            'C134 H112 B2 F48 Fe2 N10 O6'
_chemical_formula_weight         3003.65
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2014-10-02
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_cell_angle_alpha                88.042(5)
_cell_angle_beta                 74.917(3)
_cell_angle_gamma                79.386(3)
_cell_formula_units_Z            1
_cell_length_a                   12.1891(9)
_cell_length_b                   16.2497(12)
_cell_length_c                   17.8984(16)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.22
_cell_measurement_theta_min      3.74
_cell_volume                     3364.1(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.974
_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  0.0412
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27618
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.265
_diffrn_reflns_theta_min         3.741
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5356
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1219 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.7117.
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    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.243
_refine_diff_density_max         1.792
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         11211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0879
_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^)+(0.1650P)^2^+4.7190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2499
_refine_ls_wR_factor_ref         0.2662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9326
_reflns_number_total             11211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5025586_si_002.cif
_cod_data_source_block           compound_1_100k
_cod_depositor_comments
'Adding full bibliography for 4341887--4341894.cif.'
_cod_database_code               4341887
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H37A(0.052) H37B(0.052) H39(0.049) H42(0.051) H46(0.058)
 H48(0.058) H52(0.07) H55(0.056) H58(0.057) H62A(0.064) H62B(0.064) H63(0.044)
 H68(0.059) H70(0.058) H71(0.062) H72(0.061) H74(0.069) H75(0.063) H80A(0.085)
 H80B(0.085) H82(0.097) H83(0.092) H89(0.094) H91(0.089) H18(0.039) H19(0.043)
 H21(0.044) H23(0.044) H24(0.047) H41(0.04) H43(0.052) H45(0.043) H53(0.058)
 H66(0.064) H76(0.058) H85(0.077)
 Fixed X: H37A(1.1496) H37B(1.1592) H39(1.5041) H42(1.2188) H46(1.179)
 H48(1.3121) H52(1.5104) H55(1.4623) H58(1.6744) H62A(1.3415) H62B(1.3006)
 H63(1.3037) H68(1.2054) H70(1.481) H71(1.6778) H72(1.7774) H74(1.1549)
 H75(1.0195) H80A(1.2066) H80B(1.1503) H82(1.4333) H83(0.8999) H89(1.2586)
 H91(0.9795) H18(1.1114) H19(1.373) H21(0.9019) H23(1.443) H24(1.2732)
 H41(1.0855) H43(1.0863) H45(0.7421) H53(0.9906) H66(1.2523) H76(1.2332)
 H85(1.089)
 Fixed Y: H37A(0.2628) H37B(0.3532) H39(0.0004) H42(0.1696) H46(0.0491) H48(-
 0.0184) H52(0.2422) H55(-0.0759) H58(0.1575) H62A(0.3708) H62B(0.3451) H63(-
 0.0119) H68(0.1145) H70(0.3661) H71(0.3182) H72(0.2137) H74(0.4123)
 H75(0.1927) H80A(0.2508) H80B(0.2052) H82(0.3393) H83(0.148) H89(0.4264)
 H91(0.0738) H18(-0.0865) H19(-0.2454) H21(-0.2352) H23(-0.0777) H24(-0.1742)
 H41(-0.054) H43(-0.3558) H45(-0.0137) H53(-0.2153) H66(-0.345) H76(-0.3863)
 H85(-0.4444)
 Fixed Z: H37A(0.4081) H37B(0.371) H39(0.2631) H42(0.5703) H46(0.3872)
 H48(0.1155) H52(0.4769) H55(0.1708) H58(0.2532) H62A(0.2975) H62B(0.225)
 H63(0.5558) H68(0.1568) H70(0.1286) H71(0.0755) H72(0.1412) H74(0.5001)
 H75(0.6236) H80A(0.225) H80B(0.3023) H82(0.58) H83(0.5581) H89(0.5902)
 H91(0.4404) H18(0.0476) H19(0.1033) H21(0.194) H23(-0.0682) H24(0.233)
 H41(0.1969) H43(0.2374) H45(0.3017) H53(0.0478) H66(0.4042) H76(0.1098) H85(-
 0.0565)
;
_shelx_res_checksum              97660
_shelx_hkl_checksum              77111
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'