Spin-crossover behavior and electrical conduction property in iron(ii) complexes with tetrathiafulvalene moieties.
Nihei, Masayuki; Takahashi, Nobukazu; Nishikawa, Hiroyuki; Oshio, Hiroki; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2154–2156; doi:10.1039/c0dt01092h

data_7014717
_publ_section_title
;
 Spin-crossover behavior and electrical conduction property in iron(ii)
 complexes with tetrathiafulvalene moieties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2154
_journal_page_last               2156
_journal_paper_doi               10.1039/c0dt01092h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C89 H74 B2 Fe N11 O2.5 S8'
_chemical_formula_weight         1671.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.123(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3301(18)
_cell_length_b                   22.1460(18)
_cell_length_c                   17.3065(14)
_cell_measurement_reflns_used    1072
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      15.08
_cell_measurement_theta_min      2.35
_cell_volume                     8142.5(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHLXTL'
_computing_publication_material  'Bruker SHLXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1533
_diffrn_reflns_av_sigmaI/netI    0.2493
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45908
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.96
_diffrn_standards_interval_time  510
_diffrn_standards_number         55
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.9565
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3476
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         15968
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.2552
_refine_ls_R_factor_gt           0.1026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1065P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2710
_reflns_number_gt                5120
_reflns_number_total             15968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01092H.TXT
_cod_data_source_block           a_dcc1tf
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C89 H74 B2 Fe N11 O2.50 S8'
_cod_database_code               7014717