Novel Fe(ii) spin crossover complexes involving a chalcogen-bond and pi-stacking interactions with a paramagnetic and nonmagnetic M(dmit)2 anion (M = Ni, Au; dmit = 4,5-dithiolato-1,3-dithiole-2-thione)
Mitsunobu Okai; Kazuyuki Takahashi; Takahiro Sakurai; Hitoshi Ohta; Takashi Yamamoto; Yasuaki Einaga; Journal of Materials Chemistry C 3 (2015) 7858–7864; doi:10.1039/C5TC00859J

data_7234347
_publ_section_title
;
 Novel Fe(ii) spin crossover complexes involving a chalcogen-bond and
 pi-stacking interactions with a paramagnetic and nonmagnetic M(dmit)2
 anion (M = Ni, Au; dmit = 4,5-dithiolato-1,3-dithiole-2-thione)
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7858
_journal_page_last               7864
_journal_paper_doi               10.1039/C5TC00859J
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C26 H22 Fe N6 S4, 2(C6 Au S10)'
_chemical_formula_sum            'C38 H22 Au2 Fe N6 S24'
_chemical_formula_weight         1781.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.3714(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.892(2)
_cell_length_b                   13.6036(14)
_cell_length_c                   35.684(4)
_cell_measurement_reflns_used    470
_cell_measurement_temperature    213.(2)
_cell_measurement_theta_max      23.9906
_cell_measurement_theta_min      2.3755
_cell_volume                     11043.8(19)
_computing_cell_refinement       'APEX2 v2014.9-0 (Bruker AXS)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            26220
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    6.507
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6880
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.863
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+25.3205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                7840
_reflns_number_total             9756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-7858.cif
_cod_data_source_block           '[Fe(bmtzpy)2][Au(dmit)2]2_213K'
_cod_database_code               7234347
_shelx_res_checksum              61809