4,17,25,26-Tetraaza-6,9,12,15-tetraoxa-2,19,21,24-tetrathiatricyclo[18.4.1^1,4^.1^17,20^]hexacosa-1(25),20(26)-diene-3,5,16,18-tetraone
Cho, Nam Sook; Hong, Soon Il; Kim, Jin-Gyu; Suh, Il-Hwan; Acta Crystallographica Section C 56 (2000) 229–230; doi:10.1107/S0108270199014353

data_2010629
_publ_section_title
4,17,25,26-Tetraaza-6,9,12,15-tetraoxa-2,19,21,24-tetrathiatricyclo[18.4.1^1,4^.1^17,20^]hexacosa-1(25),20(26)-diene-3,5,16,18-tetraone
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              229
_journal_page_last               230
_journal_paper_doi               10.1107/S0108270199014353
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C14 H16 N4 O8 S4'
_chemical_formula_moiety         'C14 H16 N4 O8 S4'
_chemical_formula_sum            'C14 H16 N4 O8 S4'
_chemical_formula_weight         496.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.888(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.151(3)
_cell_length_b                   12.739(3)
_cell_length_c                   10.5509(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14.06
_cell_measurement_theta_min      9.902
_cell_volume                     2017.1(7)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'CAD-4 EXPRESS'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 1998)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0536
_diffrn_reflns_av_sigmaI/netI    .0740
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3616
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 624
_diffrn_standards_interval_time  169
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .523
_exptl_absorpt_correction_T_max  .9421
_exptl_absorpt_correction_T_min  .9035
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Harms & Wocadlo, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .12
_refine_diff_density_max         .240
_refine_diff_density_min         -.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          .0984
_refine_ls_R_factor_gt           .0442
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0915
_reflns_number_gt                1059
_reflns_number_total             1772
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja1010.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010629