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_7201255
_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         'C26 H12 Fe N10 S4 '
_chemical_formula_sum            'C26 H12 Fe N10 S4'
_chemical_formula_weight         648.53
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.7864(13)
_cell_length_b                   35.234(5)
_cell_length_c                   8.7965(11)
_cell_measurement_reflns_used    3039
_cell_measurement_temperature    400.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.3
_cell_volume                     2723.2(7)
_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    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_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  0.069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19167
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2484 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.28(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5550
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.1110
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1060P)^2^+1.1238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2059
_reflns_number_gt                4895
_reflns_number_total             5550
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b906845g.txt
_cod_data_source_block           '__080704HT_orthoP'
_cod_original_cell_volume        2723.2(6)
_cod_original_formula_sum        'C26 H12 Fe N10 S4 '
_cod_database_code               7201255