Two novel ten-membered ring compounds: 1,2,5,8-dithiadiazecine-6,7-diones
Yamaguchi, K.; Itoh, T.; Nagata, K.; Okada, M.; Ohsawa, A.; Acta Crystallographica Section C 49 (1993) 1514–1517; doi:10.1107/S010827019300099X

data_2001463
_publ_contact_author
;
     Dr. Kentaro Yamaguchi
     School of Pharmaceutical Sciences
     Showa University
     1-5-8 Hatanodai, Shinagawa-ku
     Tokyo 142, Japan
;
_publ_section_title
;
 Two novel ten-membered ring compounds:
 1,2,5,8-dithiadiazecine-6,7-diones
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1514
_journal_page_last               1517
_journal_paper_doi               10.1107/S010827019300099X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H18 N2 O2 S2'
_chemical_formula_structural     'C12 H18 N2 O2 S2'
_chemical_formula_sum            'C12 H18 N2 O2 S2'
_chemical_formula_weight         286.41
_chemical_name_systematic
;
3,4,5,8,9,10-hexamethyl-1,2,5,8-dithiadiazecine-6,7(5H,8H)-
dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 94.780(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.015(3)
_cell_length_b                   12.8700(10)
_cell_length_c                   10.5750(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      28.0
_cell_volume                     1493.9(4)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method
'\w/2\q scans; \w-scan width (1.3 + 0.14tan\q)\%; scan speed 32\% min^-1^'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5405
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2533
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.458
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1926
_refine_ls_R_factor_obs          0.0396
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.019F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0464
_reflns_number_observed          1926
_reflns_number_total             2218
_reflns_observed_criterion       >3\s(F)
_cod_data_source_file            as1048.cif
_cod_data_source_block           MOLE1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F)+0.019F^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^(F)+0.019F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1494.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001463