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_7234346
_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 Ni S10)'
_chemical_formula_sum            'C38 H22 Fe N6 Ni2 S24'
_chemical_formula_weight         1505.32
_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                 97.911(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.117(5)
_cell_length_b                   13.501(3)
_cell_length_c                   35.467(7)
_cell_measurement_reflns_used    4073
_cell_measurement_temperature    400.(2)
_cell_measurement_theta_max      21.7127
_cell_measurement_theta_min      2.3191
_cell_volume                     11438(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_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      400.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0910
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            26076
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Tourbo X-ray Source'
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             6064
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+40.7343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                4512
_reflns_number_total             9735
_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][Ni(dmit)2]2_400K'
_cod_original_cell_volume        11438.(4)
_cod_database_code               7234346
_shelx_res_checksum              4985