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_4329080
_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_sum            'C20 H14 B F4 Fe0.5 N6'
_chemical_formula_weight         453.11
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2011-08-09T16:17:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.954(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.439(3)
_cell_length_b                   8.2491(17)
_cell_length_c                   32.940(7)
_cell_measurement_reflns_used    4114
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0172
_cell_volume                     3864.4(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        ????
;
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
;
        Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            14470
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9605
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       Block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+13.4899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                3766
_reflns_number_total             4416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300030b_si_002_2.cif
_cod_data_source_block           Z-CN
_cod_original_cell_volume        3864.6(14)
_cod_original_formula_sum        'C20 H14 B F4 Fe0.50 N6'
_cod_database_code               4329080