Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.; Chem. Sci. 8 (2017) 3949–; doi:10.1039/C6SC05317C

data_1545640
_publ_section_title
;
 Solvent modified spin crossover in an iron(iii) complex: phase changes
 and an exceptionally wide hysteresis
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3949
_journal_paper_doi               10.1039/C6SC05317C
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, C F3 O3 S, C3 H6 O'
_chemical_formula_sum            'C36 H26 F3 Fe I2 N4 O6 S'
_chemical_formula_weight         1009.32
_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_method           SHELXL-2013
_audit_update_record
;
2016-11-30 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                79.080(6)
_cell_angle_beta                 76.267(5)
_cell_angle_gamma                86.609(6)
_cell_formula_units_Z            2
_cell_length_a                   10.3759(4)
_cell_length_b                   12.8053(5)
_cell_length_c                   13.8091(10)
_cell_measurement_reflns_used    3966
_cell_measurement_temperature    137(2)
_cell_measurement_theta_max      71.98
_cell_measurement_theta_min      6.71
_cell_volume                     1749.85(17)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_molecular_graphics
'OLEX (Dolomanov, 2003) and SXGRAPH in WinGX v2013.1'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      137(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24183
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.987
_diffrn_reflns_theta_min         6.711
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    18.474
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.187137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             986
_exptl_crystal_size_max          1.328
_exptl_crystal_size_mid          0.427
_exptl_crystal_size_min          0.190
_refine_diff_density_max         2.189
_refine_diff_density_min         -2.701
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6466
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0829
_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^)+(0.1071P)^2^+10.8507P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5485
_reflns_number_total             6466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc05317c2.cif
_cod_data_source_block           wp113-lt
_cod_depositor_comments
'Adding full bibliography for 1545631--1545641.cif.'
_cod_database_code               1545640
_shelx_estimated_absorpt_t_min   0.016
_shelx_estimated_absorpt_t_max   0.127
_shelxl_version_number           2013-2
_shelx_res_checksum              22579