A compact planar low-energy-gap molecule with a donor-acceptor-donor nature based on a bimetal dithiolene complex
Mikihiro Hayashi; Kazuya Otsubo; Tatsuhisa Kato; Kunihisa Sugimoto; Akihiko Fujiwara; Hiroshi Kitagawa; Chem.Commun. 51 (2015) 15796–; doi:10.1039/C5cc06149K

data_7117988
_publ_section_title
;
 A compact planar low-energy-gap molecule with a donor-acceptor-donor
 nature based on a bimetal dithiolene complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              15796
_journal_paper_doi               10.1039/C5cc06149K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C46 N6 Ni2 O2 S10'
_chemical_formula_sum            'C46 N6 Ni2 O2 S10'
_chemical_formula_weight         1106.55
_chemical_name_systematic        1_200K
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-07-22 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.499(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.7705(17)
_cell_length_b                   19.924(3)
_cell_length_c                   13.848(2)
_cell_measurement_reflns_used    11812
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      1.77
_cell_volume                     2952.6(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 14.706
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       \w
_diffrn_radiation_wavelength     0.69960
_diffrn_reflns_av_R_equivalents  0.1462
_diffrn_reflns_laue_measured_fraction_full 0.000
_diffrn_reflns_laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19126
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.020
_diffrn_reflns_theta_max         27.020
_diffrn_reflns_theta_min         1.770
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6721
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1556P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2933
_reflns_number_gt                3080
_reflns_number_total             6721
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5cc06149k2.cif
_cod_data_source_block           200k_2
_cod_database_code               7117988