Heating-rate dependence of spin-crossover hysteresis observed in an iron(ii) complex having tris(2-pyridyl)methanol
Masaru Yamasaki; Takayuki Ishida; Journal of Materials Chemistry C 3 (2015) 7784–7787; doi:10.1039/C5TC00926J

data_7234319
_publ_section_title
;
 Heating-rate dependence of spin-crossover hysteresis observed in an
 iron(ii) complex having tris(2-pyridyl)methanol
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7784
_journal_page_last               7787
_journal_paper_doi               10.1039/C5TC00926J
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C36 H51 Fe N7 S3'
_chemical_formula_sum            'C36 H51 Fe N7 S3'
_chemical_formula_weight         733.87
_chemical_melting_point          495
_chemical_name_common            'iron(II) py3CMe complex'
_chemical_name_systematic
'tetrabutylammonium iron(II)(1,1,1-tris(2-pyridyl)ethane)trithiocyanate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.861(18)
_cell_angle_beta                 69.023(18)
_cell_angle_gamma                60.628(15)
_cell_formula_units_Z            2
_cell_length_a                   12.173(6)
_cell_length_b                   12.280(5)
_cell_length_c                   16.068(8)
_cell_measurement_reflns_used    10919
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.01
_cell_volume                     1912.0(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 29.412
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20993
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             780.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7805
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0006Fo^2^ + 1.6000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                4385
_reflns_number_total             7807
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7784.cif
_cod_data_source_block           Bu4N[Fe(py3CCH3)(NCS)3]
_cod_original_cell_volume        1912.0(15)
_cod_database_code               7234319