A Precursor to Highly Unsaturated Cyclophanes: 7,19,28-Trithiatetracyclo[11.11.7.1^3,23^.1^11,15^]tritriaconta-1,3(32),11(33),12,14,23-hexaene-4,9,16,22,25,30-hexayne
Mague, J. T.; Ensley, H. E.; Mahadevan, S.; Acta Crystallographica Section C 51 (1995) 2595–2598; doi:10.1107/S0108270195009073

data_2004211
_publ_section_title
;A Precursor to Highly Unsaturated Cyclophanes:
 7,19,28-Trithiatetracyclo[11.11.7.1^3,23^.1^11,15^]tritriaconta-1,3(32),11(33),12,14,23-hexaene-4,9,16,22,25,30-hexayne
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2595
_journal_page_last               2598
_journal_paper_doi               10.1107/S0108270195009073
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C30 H18 S3,C1 H2 Cl2'
_chemical_formula_structural     '(C6 H3)2(C2 C H2 S C H2 C2)3,C H2 Cl2'
_chemical_formula_sum            'C31 H20 Cl2 S3'
_chemical_formula_weight         559.6
_chemical_name_systematic
;
7,19,28-trithiatetracyclo[11,11,7,1^3,23^,1^11,15^]tritriaconta-
1,3(32),11,12,14,23-
hexaene-4,9,16,22,25,30-hexayne
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                97.86(1)
_cell_angle_beta                 103.79(2)
_cell_angle_gamma                79.60(1)
_cell_formula_units_Z            2
_cell_length_a                   13.934(2)
_cell_length_b                   14.316(2)
_cell_length_c                   7.101(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      11
_cell_volume                     1346.5(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF VAX MolEN (Fair, 1990)'
_computing_structure_refinement  'LSFM MolEN (Fair, 1990)'
_computing_structure_solution    'SIR (Burla et al., 1989) (direct methods)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4957
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        -6.24
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    none
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.085
_reflns_number_observed          3731
_reflns_number_total             4741
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bk1142.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0016Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1346.6(8)
_cod_database_code               2004211