Heavy Alkali Metal Arenedithiocarboxylates: A Facile Synthesis, Dimeric Structure, and Nonbonding Interaction between the Metals and Aromatic Ring Carbons
Shinzi Kato; Nobuyuki Kitaoka; Osamu Niyomura; Yuka Kitoh; Takahiro Kanda; Masahiro Ebihara; Inorganic Chemistry 38 (1999) 496–506; doi:10.1021/ic9808089

data_4321758
_publ_section_title
;
 Heavy Alkali Metal Arenedithiocarboxylates: A Facile Synthesis, Dimeric
 Structure, and Nonbonding Interaction between the Metals and Aromatic
 Ring Carbons
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              496
_journal_page_last               506
_journal_paper_doi               10.1021/ic9808089
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C8 H7 Cs S2'
_chemical_formula_weight         300.17
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_audit_creation_date             'Sat Jun 27 14:58:12 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.346(1)
_cell_length_b                   21.891(2)
_cell_length_c                   10.931(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.7
_cell_volume                     4150.7(9)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      173.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03861
_diffrn_orient_matrix_UB_12      0.01270
_diffrn_orient_matrix_UB_13      0.06300
_diffrn_orient_matrix_UB_21      0.02537
_diffrn_orient_matrix_UB_22      0.04091
_diffrn_orient_matrix_UB_23      0.00609
_diffrn_orient_matrix_UB_31      -0.03449
_diffrn_orient_matrix_UB_32      0.01588
_diffrn_orient_matrix_UB_33      -0.06605
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1338
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.4943
_diffrn_standards_decay_%        2.94
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.909
_exptl_absorpt_correction_T_max  1.231
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2272.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.00047(6)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.463
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     54
_refine_ls_number_reflns         791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_gt           0.0000
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0000
_refine_ls_wR_factor_ref         0.0322
_reflns_number_gt                0
_reflns_number_total             1338
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            ic9808089_3.cif
_cod_data_source_block           4-CH3C6H4CSSCs
_cod_original_cell_volume        4150.7(7)
_cod_original_sg_symbol_H-M      'F d d d '
_cod_original_formula_sum        'C8 H7 Cs S2 '
_cod_database_code               4321758