Abrupt spin crossover in an iron(III) quinolylsalicylaldimine complex: structural insights and solvent effects
David J. Harding; Wasinee Phonsri; Phimphaka Harding; Ian A. Gass; Keith S. Murray; Boujemaa Moubaraki; John D. Cashion; Lujia Liu; Shane G. Telfer; Chem.Commun. 49 (2013) 6340–; doi:10.1039/c3cc42125b

data_7109455
_publ_section_title
;
 Abrupt spin crossover in an iron(III) quinolylsalicylaldimine complex:
 structural insights and solvent effects
;
_journal_name_full               Chem.Commun.
_journal_page_first              6340
_journal_paper_doi               10.1039/c3cc42125b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C34 H24 F3 Fe I2 N4 O6 S'
_chemical_formula_weight         983.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.115(5)
_cell_angle_beta                 87.282(6)
_cell_angle_gamma                68.604(5)
_cell_formula_units_Z            2
_cell_length_a                   12.2189(5)
_cell_length_b                   12.4526(7)
_cell_length_c                   12.8877(9)
_cell_measurement_reflns_used    3828
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      71.1
_cell_measurement_theta_min      6.6
_cell_volume                     1710.35(19)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_source         'Rigaku MM007 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22723
_diffrn_reflns_theta_full        71.83
_diffrn_reflns_theta_max         71.83
_diffrn_reflns_theta_min         6.61
_exptl_absorpt_coefficient_mu    18.879
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+5.4201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                4798
_reflns_number_total             6316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42125b.txt
_cod_data_source_block           wp91-mt2
_cod_original_cell_volume        1710.35(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109455