Complete solid state photoisomerization of s bis(dipyrazolylstyrylpyridine)iron(II) to change magnetic propertie
Yuta Hasegawa; Kazuhiro Takahashi; Shoko Kume; Hiroshi Nishihara; Chem.Commun. 47 (2011) 6846–; doi:10.1039/c1cc11850a

data_7106511
_publ_section_title
;
 Complete solid state photoisomerization of s
 bis(dipyrazolylstyrylpyridine)iron(II) to change magnetic propertie
;
_journal_name_full               Chem.Commun.
_journal_page_first              6846
_journal_paper_doi               10.1039/c1cc11850a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C38 H30 Fe N10, 2(C4 H6 O3), 2(B F4)'
_chemical_formula_sum            'C46 H42 B2 F8 Fe N10 O6'
_chemical_formula_weight         1060.37
_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             2008-03-02T15:16:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.999(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.211(4)
_cell_length_b                   15.170(3)
_cell_length_c                   19.113(4)
_cell_measurement_reflns_used    5863
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.30
_cell_volume                     4626.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(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       dtintegrate.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17916
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.8668
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2176
_exptl_crystal_preparation       Propylenecarbonate/Ethylacetate/Diethylether
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+2.7862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                3975
_reflns_number_total             5274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11850a.txt
_cod_data_source_block           Fe(trans-2)2(BF4)22PC
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7106511