Spin-state modulation of molecular Fe(III) complexes via inclusion in halogen-bonded supramolecular networks.
Jeon, Ie-Rang; Jeannin, Olivier; Clérac, Rodolphe; Rouzières, Mathieu; Fourmigué, Marc; Chemical communications (Cambridge, England) 53 (2017) 4989–4992; doi:10.1039/c7cc01943b

data_7120087
_publ_section_title
;
 Spin-state modulation of molecular Fe(III) complexes via inclusion in
 halogen-bonded supramolecular networks.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4989
_journal_page_last               4992
_journal_paper_doi               10.1039/c7cc01943b
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C6 F3 I3, I, C32 H22 Fe N4 O2, C2 H3 N'
_chemical_formula_sum            'C40 H25 F3 Fe I4 N5 O2'
_chemical_formula_weight         1228.10
_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     dual
_audit_creation_date             2017-02-08
_audit_creation_method
;
Olex2 1.2
(compiled Sep  9 2016 15:39:09 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-03-13 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                88.24(2)
_cell_angle_beta                 88.46(2)
_cell_angle_gamma                61.525(18)
_cell_formula_units_Z            2
_cell_length_a                   12.036(6)
_cell_length_b                   12.136(6)
_cell_length_c                   15.462(8)
_cell_measurement_reflns_used    6364
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.33
_cell_volume                     1984.2(18)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49935
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.055
_diffrn_reflns_theta_min         2.298
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.548
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/3 (Bruker,2014) was used for absorption correction. wR2(int) was 0.1681 before and 0.0646 after correction. The Ratio of minimum to maximum transmission is 0.7833. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_description       plate
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0520P)^2^+12.1870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7264
_reflns_number_total             9406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01943b2.cif
_cod_data_source_block           compound_4a
_cod_original_cell_volume        1984.3(17)
_cod_database_code               7120087
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00P(H00P), C00R(H00R), C00T(H00T), C00V(H00V),
 C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C013(H013),
 C016(H016), C017(H017), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G)
2.b Idealised Me refined as rotating group:
 C01J(H01H,H01I,H01J)
;
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'