M+(12-crown-4) Supramolecular Cations (M+= Na+, K+, Rb+, and NH4+) within Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)2 Molecular Conductor
Tomoyuki Akutagawa; Tatsuo Hasegawa; Takayoshi Nakamura; Sadamu Takeda; Tamotsu Inabe; Ken-ichi Sugiura; Yoshiteru Sakata; Allan E. Underhill; Inorganic Chemistry 39 (2000) 2645–2651; doi:10.1021/ic000104a

data_4321009
_publ_contact_author_address
;
Research Institute for Electronic Science, Hokkaido University
N12W6 kita-ku, Sapporo 060-0812, Japan
;
_publ_contact_author_email       ' takuta@imd.es.hokudai.ac.jp '
_publ_contact_author_fax         ' +81-11-706-4972 '
_publ_contact_author_name        ' Tomoyuki Akutagawa'
_publ_contact_author_phone       ' +81-11-706-2884 '
_publ_section_title
;
 M+(12-crown-4) Supramolecular Cations (M+= Na+, K+, Rb+, and NH4+) within
 Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)2 Molecular Conductor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2645
_journal_page_last               2651
_journal_paper_doi               10.1021/ic000104a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C40 H32 K Ni4 O8 S40'
_chemical_formula_weight         2196.99
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.420(2)
_cell_length_b                   41.398(6)
_cell_length_c                   8.036(3)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.5
_cell_volume                     3799.1(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4979
_diffrn_reflns_theta_max         27.55
_diffrn_standards_decay_%        0.85
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_meas      1.800
_exptl_crystal_description       plate
_exptl_crystal_size_max          1.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       0.00075(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   1.924
_refine_ls_number_parameters     421
_refine_ls_number_reflns         2840
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         0.0634
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w =3D 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0388
_reflns_number_observed          2840
_reflns_number_total             4951
_cod_data_source_file            ic000104a_3.cif
_cod_data_source_block           master_file_afc7*.xtl
_cod_original_cell_volume        3799(1)
_cod_original_sg_symbol_H-M      'P 21 21 2 '
_cod_original_formula_sum        'C40 H32 K O8 Ni4 S40 '
_cod_database_code               4321009