New 1:3 Type Nickel-Bis(dithiolene) Salt (FcCHCHPymCH3)[Ni(dmit)2]3 (dmit: 2-Thioxo-1,3-dithiole-4,5-dithiolate): Its Electrocrystallization, Crystal Structure, Electrical Properties, and Electronic Band Structure Analysis
Yoon-Kyoung Han; Dong-Kyun Seo; Haeyong Kang; Woun Kang; Dong-Youn Noh; Inorganic Chemistry 43 (2004) 7294–7300; doi:10.1021/ic0497432

data_4312023
_publ_contact_author
;
Dong-Youn Noh
Department of Chemistry
Seoul Women's University
Seoul 139-774
Korea
;
_publ_contact_author_email       dynoh@swu.ac.kr
_publ_contact_author_fax         '+82 2 970 5972'
_publ_contact_author_phone       '+82 2 970 5656'
_publ_section_title
;
 New 1:3 Type Nickel-Bis(dithiolene) Salt (FcCHCHPymCH3)[Ni(dmit)2]3
 (dmit: 2-Thioxo-1,3-dithiole-4,5-dithiolate): Its Electrocrystallization,
 Crystal Structure, Electrical Properties, and Electronic Band Structure
 Analysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7294
_journal_page_last               7300
_journal_paper_doi               10.1021/ic0497432
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H18 Fe N Ni3 S30'
_chemical_formula_weight         1658.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.15(2)
_cell_angle_beta                 79.19(3)
_cell_angle_gamma                82.12(2)
_cell_formula_units_Z            2
_cell_length_a                   11.430(5)
_cell_length_b                   13.349(2)
_cell_length_c                   19.355(6)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      1.59
_cell_volume                     2791.5(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.397
_diffrn_measured_fraction_theta_max 0.397
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 automated diffractometer'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4304
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.408
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1662
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         4123
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                3592
_reflns_number_total             4123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0497432si20040301_105039.cif
_cod_data_source_block           f
_cod_database_code               4312023