Fe(II) spincrossover complex of [1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline
Shuku, Yoshiaki; Suizu, Rie; Awaga, Kunio; Sato, Osamu; CrystEngComm 11 (2009) 2065–; doi:10.1039/b906845g

data_7201257
_publ_section_title
;
 Fe(II) spincrossover complex of
 [1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2065
_journal_paper_doi               10.1039/b906845g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C38 H18 Fe N14 S5 '
_chemical_formula_sum            'C38 H18 Fe N14 S5'
_chemical_formula_weight         886.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.543(4)
_cell_angle_beta                 88.616(7)
_cell_angle_gamma                83.507(6)
_cell_formula_units_Z            2
_cell_length_a                   12.174(2)
_cell_length_b                   12.264(2)
_cell_length_c                   12.350(2)
_cell_measurement_reflns_used    4889
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1756.9(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14319
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             900.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.85
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     521
_refine_ls_number_reflns         7721
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0570P)^2^+2.0610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                6531
_reflns_number_total             7721
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b906845g.txt
_cod_data_source_block           '__Fe-tris'
_cod_original_formula_sum        'C38 H18 Fe N14 S5 '
_cod_database_code               7201257