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_4321759
_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            'C9 H11 Na O2 S2'
_chemical_formula_weight         238.29
_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'
_audit_creation_date             'Sat Jun 27 13:27:23 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                89.98(1)
_cell_angle_beta                 90.01(2)
_cell_angle_gamma                90.02(1)
_cell_formula_units_Z            4
_cell_length_a                   18.727(4)
_cell_length_b                   10.500(2)
_cell_length_c                   4.2192(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      10.2
_cell_volume                     829.6(3)
_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    SAPI91
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01868
_diffrn_orient_matrix_UB_12      -0.04966
_diffrn_orient_matrix_UB_13      -0.18443
_diffrn_orient_matrix_UB_21      0.01872
_diffrn_orient_matrix_UB_22      -0.08030
_diffrn_orient_matrix_UB_23      0.09662
_diffrn_orient_matrix_UB_31      -0.04639
_diffrn_orient_matrix_UB_32      -0.01244
_diffrn_orient_matrix_UB_33      0.11324
_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  0.191
_diffrn_reflns_av_sigmaI/netI    0.202
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3946
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             496.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.705
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     94
_refine_ls_number_reflns         513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_gt           0.0000
_refine_ls_shift/su_max          0.0000
_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         0.0664
_reflns_number_gt                0
_reflns_number_total             1405
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            ic9808089_4.cif
_cod_data_source_block           4-tolCS2Na
_cod_original_cell_volume        829.7(3)
_cod_original_sg_symbol_H-M      'P 21 21 2 '
_cod_original_formula_sum        'C9 H11 Na O2 S2 '
_cod_database_code               4321759