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_4341893
_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 F2 Fe2 N10 O2, 4(C4 O)'
_chemical_formula_sum            'C134 H110 B2 F50 Fe2 N10 O6'
_chemical_formula_weight         3039.63
_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                87.671(2)
_cell_angle_beta                 77.622(2)
_cell_angle_gamma                77.463(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1907(7)
_cell_length_b                   16.6435(9)
_cell_length_c                   17.3578(9)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.14
_cell_measurement_theta_min      3.78
_cell_volume                     3357.9(3)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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      100.03
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24396
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.283
_diffrn_reflns_theta_min         2.606
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1225 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.7218.
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    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         11317
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0857
_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^)+(0.1430P)^2^+7.6670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10821
_reflns_number_total             11317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5025586_si_002.cif
_cod_data_source_block           compound_4_100k
_cod_depositor_comments
'Adding full bibliography for 4341887--4341894.cif.'
_cod_database_code               4341893
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.034) H4(0.034) H12(0.031) H14(0.03) H16(0.034) H20(0.031)
 H22(0.031) H28(0.031) H34(0.039) H36(0.034) H61(0.036) H68(0.042) H(0.04)
 HA(0.036) HB(0.041) HC(0.041) HD(0.041) HE(0.045) HF(0.047) HG(0.04) HH(0.04)
 HI(0.046) HJ(0.046) HK(0.047) HL(0.047) HM(0.066) HN(0.041) HO(0.068)
 HP(0.048) HQ(0.049) HR(0.065) HS(0.063) HT(0.072) HU(0.076) HV(0.082)
 Fixed X: H2(0.7129) H4(0.5369) H12(0.8656) H14(1.2345) H16(0.862) H20(1.0681)
 H22(0.8957) H28(0.6057) H34(0.6964) H36(0.7406) H61(0.9989) H68(0.9054)
 H(0.224) HA(0.5075) HB(0.3458) HC(0.658) HD(0.489) HE(0.1926) HF(0.1848)
 HG(0.3047) HH(0.277) HI(0.1188) HJ(0.123) HK(0.2028) HL(0.1424) HM(0.4431)
 HN(0.4542) HO(-0.0155) HP(0.6536) HQ(0.7575) HR(0.084) HS(-0.0073) HT(-0.1116)
 HU(0.3449) HV(0.1613)
 Fixed Y: H2(0.1617) H4(0.1028) H12(0.092) H14(0.0038) H16(0.3559) H20(0.232)
 H22(0.0483) H28(0.2505) H34(0.3266) H36(0.3824) H61(0.2109) H68(0.4343)
 H(0.104) HA(0.0092) HB(-0.0262) HC(0.1792) HD(-0.0731) HE(0.181) HF(0.0419)
 HG(0.3725) HH(0.3422) HI(0.2625) HJ(0.3503) HK(0.2429) HL(0.2001) HM(0.2661)
 HN(0.366) HO(0.0612) HP(0.3273) HQ(0.2324) HR(0.4153) HS(0.1999) HT(0.1417)
 HU(0.368) HV(0.4409)
 Fixed Z: H2(0.7554) H4(1.0729) H12(0.9554) H14(0.7061) H16(0.7505)
 H20(0.7886) H22(0.8107) H28(0.8848) H34(0.578) H36(0.8831) H61(0.9399)
 H68(1.0484) H(0.1353) HA(0.276) HB(0.1055) HC(0.2704) HD(0.1771) HE(0.5643)
 HF(0.3803) HG(0.2878) HH(0.2092) HI(0.3861) HJ(0.3457) HK(0.2013) HL(0.2781)
 HM(0.4995) HN(0.1211) HO(0.4217) HP(0.0808) HQ(0.1578) HR(0.4799) HS(0.6051)
 HT(0.5328) HU(0.594) HV(0.5852)
;
_shelx_res_checksum              67263
_shelx_hkl_checksum              84567
_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'