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_4321760
_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            'C36 H57 N3 S6'
_chemical_formula_weight         724.23
_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'
_audit_creation_date             'Wed Dec 17 10:51:26 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.074(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.392(2)
_cell_length_b                   9.318(3)
_cell_length_c                   27.493(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      11.3
_cell_volume                     4134.6(15)
_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      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.02464
_diffrn_orient_matrix_UB_12      -0.00363
_diffrn_orient_matrix_UB_13      -0.03592
_diffrn_orient_matrix_UB_21      -0.05685
_diffrn_orient_matrix_UB_22      0.00304
_diffrn_orient_matrix_UB_23      0.00851
_diffrn_orient_matrix_UB_31      0.00078
_diffrn_orient_matrix_UB_32      0.10721
_diffrn_orient_matrix_UB_33      -0.00146
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.370
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10018
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.4943
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -0.80
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_parameters     407
_refine_ls_number_reflns         3324
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0563
_refine_ls_shift/esd_max         6.9180
_refine_ls_shift/esd_mean        0.0170
_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_obs         0.0558
_reflns_number_observed          3324
_reflns_number_total             9861
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic9808089_5.cif
_cod_data_source_block           4-CH3C6H4CSSNMe4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4134(1)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C36 H57 N3 S6 '
_cod_database_code               4321760