Bis[(E)-2,6-bis(1H-pyrazol-1-yl)-4-styrylpyridine]iron(II) Complex: Relationship between Thermal Spin Crossover and Crystal Solvent
Yuta Hasegawa; Ryota Sakamoto; Kazuhiro Takahashi; Hiroshi Nishihara; Inorganic Chemistry 52 (2013) 1658–1665; doi:10.1021/ic302640m

data_4333783
_publ_section_title
;
 Bis[(E)-2,6-bis(1H-pyrazol-1-yl)-4-styrylpyridine]iron(II) Complex:
 Relationship between Thermal Spin Crossover and Crystal Solvent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1658
_journal_page_last               1665
_journal_paper_doi               10.1021/ic302640m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C38 H30 Fe N10, 3(C2 H3 N), 2(B F4), O '
_chemical_formula_sum            'C44 H39 B2 F8 Fe N13 O'
_chemical_formula_weight         995.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-01-29T12:10:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.954(6)
_cell_angle_beta                 80.630(6)
_cell_angle_gamma                69.048(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9161(16)
_cell_length_b                   13.769(2)
_cell_length_c                   18.134(3)
_cell_measurement_reflns_used    5609
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.14
_cell_volume                     2278.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       dtprofit.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  0.0361
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17998
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;'Higashi (1999). Programs for Absorption Correction.'
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       Block
_exptl_crystal_F_000             1020
_exptl_crystal_preparation       Acetonitrile/Diethylether
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.750
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         9959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                7328
_reflns_number_total             9959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302640m_si_002_16.cif
_cod_data_source_block           '[Fe(E-dpsp)2](BF4)2-H2O-3MeCN'
_cod_original_cell_volume        2278.5(6)
_cod_database_code               4333783