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_2016896
_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         'C16 H14 N2 O2 S2'
_chemical_formula_structural     'C16 H14 N2 O2 S2'
_chemical_formula_sum            'C16 H14 N2 O2 S2'
_chemical_formula_weight         303.42
_chemical_name_systematic
;
11,14-dimethyl-dibenzo[c,i][1,2,5,8]dithiadiazecine-
12,13(11H,14H)-dione
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
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_cell_angle_beta                 90.82(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   27.229(3)
_cell_length_b                   7.6490(10)
_cell_length_c                   7.3580(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      28.5
_cell_volume                     1532.3(3)
_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~'
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_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2937
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_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2333
_refine_ls_R_factor_obs          0.0492
_refine_ls_shift/esd_max         0.14
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0480
_reflns_number_observed          2333
_reflns_number_total             2609
_reflns_observed_criterion       >3\s(F)
_cod_data_source_file            as1048.cif
_cod_data_source_block           MOLE2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F)+0.005F^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)+0.005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1532.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016896