Solid-State Ligand-Driven Light-Induced Spin Change at Ambient Temperatures in Bis(dipyrazolylstyrylpyridine)iron(II) Complexes
Kazuhiro Takahashi; Yuta Hasegawa; Ryota Sakamoto; Michihiro Nishikawa; Shoko Kume; Eiji Nishibori; Hiroshi Nishihara; Inorganic Chemistry 51 (2012) 5188–5198; doi:10.1021/ic300030b

data_4329079
_publ_section_title
;
 Solid-State Ligand-Driven Light-Induced Spin Change at Ambient
 Temperatures in Bis(dipyrazolylstyrylpyridine)iron(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5188
_journal_page_last               5198
_journal_paper_doi               10.1021/ic300030b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C38 H30 Fe N10, 2(B F4)'
_chemical_formula_sum            'C38 H30 B2 F8 Fe N10'
_chemical_formula_weight         856.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2009-01-07T22:36:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 140.303(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.672(18)
_cell_length_b                   8.106(3)
_cell_length_c                   36.949(18)
_cell_measurement_reflns_used    7519
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     7589(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            29181
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3488
_exptl_crystal_preparation       'nitromethane-diethyl ether'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.834
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1250P)^2^+3.1189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2656
_reflns_number_gt                5418
_reflns_number_total             8647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300030b_si_002_1.cif
_cod_data_source_block           Z-H
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4329079