Intra- and intermolecular interactions in substituted dithia[3.3]metacyclophanes
Moriguchi, Tetsuji; Sakata, Kazunori; Tsuge, Akihiko; Journal of the Chemical Society, Perkin Transactions 2  (2001) 934–; doi:10.1039/b100285f

data_7213468
_publ_section_title
;
 Intra- and intermolecular interactions in substituted
 dithia[3.3]metacyclophanes
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              934
_journal_paper_doi               10.1039/b100285f
_journal_year                    2001
_chemical_formula_analytical     'C16 H16 N2 O2 S2 '
_chemical_formula_moiety         'C16 H16 N2 O2 S2 '
_chemical_formula_sum            'C16 H16 N2 O2 S2'
_chemical_formula_weight         332.43
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Mon Mar 15 07:50:41 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 107.004(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.201(2)
_cell_length_b                   12.276(2)
_cell_length_c                   19.352(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      27.9
_cell_volume                     2999.0(7)
_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    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01949
_diffrn_orient_matrix_UB_12      0.07555
_diffrn_orient_matrix_UB_13      0.01845
_diffrn_orient_matrix_UB_21      -0.07673
_diffrn_orient_matrix_UB_22      0.01833
_diffrn_orient_matrix_UB_23      -0.00988
_diffrn_orient_matrix_UB_31      0.00270
_diffrn_orient_matrix_UB_32      -0.02434
_diffrn_orient_matrix_UB_33      0.04982
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2337
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        6.38
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.292
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1392.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_reflns_number_gt                2047
_reflns_number_total             2230
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b100285fsup1.cif
_cod_data_source_block           Aminonitrodithia[3.3]MCPred
_cod_original_cell_volume        2998.9(6)
_cod_original_sg_symbol_H-M      'C 2/c        '
_cod_original_formula_sum        'C16 H16 N2 O2 S2 '
_cod_database_code               7213468