A Tetrameric Macrocycle with 2,5-Dithio-1,3,4-thiadiazole Subunits
Rugutt, J. K.; Fronczek, F. R.; Watkins, S. F.; Pappalardo, S.; Acta Crystallographica Section C 53 (1997) 81–84; doi:10.1107/S010827019601236X

data_2005840
_publ_section_title
;
 A Tetrameric Macrocycle with 2,5-Dithio-1,3,4-thiadiazole Subunits
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              81
_journal_page_last               84
_journal_paper_doi               10.1107/S010827019601236X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C24 H32 N8 O4 S12'
_chemical_formula_weight         881.3
_chemical_name_common
;
 40<[OS(2,5)1,3,4-thiadiazolo,S]~4~-coronand-16>
;
_chemical_name_systematic
;\
10,11,21,22,32,33,43,44-octaaza-5,16,27,38-tetraoxa-\
2,8,13,19,24,30,35,41,45,46,47,48-dodecathiapentacyclo\
[40.2.1.1^9,12^.1^20,23^.1^31,34^]octatetracontane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1974, Vol. IV)'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.98(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.2230(7)
_cell_length_b                   38.371(5)
_cell_length_c                   9.417(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      29
_cell_measurement_theta_min      17
_cell_volume                     1873.3(4)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_IN_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    MULTAN_(Main_et_al.,_1980)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4167
_diffrn_reflns_theta_max         74.90
_diffrn_standards_decay_%        increased_3.6
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.9
_exptl_absorpt_correction_T_max  0.288
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips_&_Mathews,_1968)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       plate_fragment
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       '3.1(1) \\times 10^-6^'
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.731
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3454
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          3454
_reflns_number_total             3865
_reflns_observed_criterion       >1\s(I)
_cod_data_source_file            bk1223.cif
_cod_data_source_block           thiadiazoletetramer
_cod_depositor_comments
;
 Adding a new _chemical_name_systematic data item value. The old value
 was recorded using the _chemical_name_common data item.

 Antanas Vaitkus,
 2018-10-12

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0004Fo^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^) + 0.0004Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1873.3(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005840