An abrupt spin transition based on short S⋯S contacts in a novel Fe(II) complex whose ligand contains a 1,3-dithiole ring
Takahashi, Kazuyuki; Kawakami, Tomoko; Gu, Zhong-ze; Einaga, Yasuaki; Fujishima, Akira; Sato, Osamu; Chemical Communications (Cambridge, United Kingdom)  (2003) 2374–2375; doi:10.1039/b308070f

data_7113442
_publ_section_title
;
 An abrupt spin transition based on short S&#x22EF;S contacts in a novel Fe(II)
 complex whose ligand contains a 1,3-dithiole ring
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   18
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2374
_journal_page_last               2375
_journal_paper_doi               10.1039/b308070f
_journal_year                    2003
_chemical_formula_moiety         'C30.50 H22 Fe N6 O0.50 S6 '
_chemical_formula_sum            'C30.5 H22 Fe N6 O0.5 S6'
_chemical_formula_weight         728.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2003-03-18
_audit_creation_method           'by CrystalStructure v3.10'
_cell_angle_alpha                90
_cell_angle_beta                 103.847(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7363(8)
_cell_length_b                   19.901(2)
_cell_length_c                   14.777(1)
_cell_measurement_reflns_used    30094
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     3065.5(4)
_computing_cell_refinement       RapidAuto
_computing_data_collection       RapidAuto
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.8906
_diffrn_measured_fraction_theta_max 0.8906
_diffrn_measurement_device_type  'RIGAKU RAXIS RAPID'
_diffrn_measurement_method       \w-2\Q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16504
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.1401
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1492.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.73
_refine_ls_extinction_coef       197.4(4)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.540
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6299
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.0060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0008Fo^2^ + 3.0000\s^2^(Fo) + 0.0000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                4998
_reflns_number_total             6299
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_duplicate_entry             7104810
_cod_data_source_file            b308070f.txt
_cod_data_source_block           -173
_cod_original_formula_sum        'C30.50 H22 Fe N6 O0.50 S6 '
_cod_database_code               7113442