Combining organic photochromism with inorganic paramagnetism—optical tuning of the iron(ii) electronic structure
Sénéchal-David, K.; Zaman, N.; Walko, M.; Halza, E.; Rivière, E.; Guillot, R.; Feringa, B. L.; Boillot, M.-L.; Dalton Transactions  (2008) 1932–1936; doi:10.1039/b715017b

data_7003269
_publ_section_title
;
 Combining organic photochromism with inorganic paramagnetism---optical
 tuning of the iron(ii) electronic structure
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1932
_journal_page_last               1936
_journal_paper_doi               10.1039/b715017b
_journal_year                    2008
_chemical_formula_moiety
'C106 H68 F24 Fe N6 S10, 2(C H4 O), 2(C H2 Cl2)'
_chemical_formula_sum            'C110 H80 Cl4 F24 Fe N6 O2 S10'
_chemical_formula_weight         2492.15
_chemical_melting_point          0
_chemical_name_common
;
tetra (4-(4-(3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenyl-
thiophen-3-yl)-cyclopent-1-enyl)-5-methyl-thiophen-2-yl)-pyridine)
bis(thiocyanto) iron (ii) complex
;
_chemical_name_systematic
;tetra [4-{4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenyl-thiophen-3-yl)-
cyclopent-1-enyl]-5-methyl-thiophen-2-yl}-pyridine]
bis(thiocyanto) iron (II) complex
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.6061(8)
_cell_length_b                   34.6061(8)
_cell_length_c                   9.4842(5)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      2.23
_cell_volume                     11358.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            50563
_diffrn_reflns_theta_full        24.46
_diffrn_reflns_theta_max         24.46
_diffrn_reflns_theta_min         2.45
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1055P)^2^+65.8554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2109
_reflns_number_gt                6585
_reflns_number_total             8657
_reflns_threshold_expression     (I)
_cod_data_source_file            b715017b.txt
_cod_data_source_block           317GuillotICMMO
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7003269