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_4321008
_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 Na Ni4 O8 S40'
_chemical_formula_weight         2180.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.53(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.068(6)
_cell_length_b                   11.084(4)
_cell_length_c                   41.711(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      12.9
_cell_volume                     3726(3)
_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 AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            9653
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.28
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          2.000
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.53
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.669
_refine_ls_number_parameters     448
_refine_ls_number_reflns         4347
_refine_ls_R_factor_obs          0.0800
_refine_ls_shift/esd_max         0.2305
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w =3D 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0799
_reflns_number_observed          4347
_reflns_number_total             8577
_cod_data_source_file            ic000104a_2.cif
_cod_data_source_block           Na(12C4)2[Ni(dmit)2]4
_cod_original_cell_volume        3726(2)
_cod_original_formula_sum        'C40 H32 Na1 O8 Ni4 S40 '
_cod_database_code               4321008