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_4329083
_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            'C38 H28 B2 F8 Fe N12 O5'
_chemical_formula_weight         962.19
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2010-09-20T11:55:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                107.925(6)
_cell_angle_beta                 101.946(5)
_cell_angle_gamma                104.959(6)
_cell_formula_units_Z            2
_cell_length_a                   10.832(6)
_cell_length_b                   13.326(7)
_cell_length_c                   16.010(9)
_cell_measurement_reflns_used    1799
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4642
_cell_measurement_theta_min      3.0907
_cell_volume                     2018.5(19)
_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 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device
;
        Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15977
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7944
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       Block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.0727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                6357
_reflns_number_total             8853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300030b_si_002_5.cif
_cod_data_source_block           E-NO2H2O
_cod_original_cell_volume        2018.6(19)
_cod_database_code               4329083