<i>N</i>,<i>N</i>'-Dimethyl-1,4-dithiine-1,2:4,5-tetracarboximide and <i>N</i>,<i>N</i>'-dimethyl-1,4-diselenine-1,2:4,5-tetracarboximide
Brisse, François; Atfani, Mohamed; Bergeron, Jean-Yves; Bélanger-Gariépy, Francine; Armand, Michel; Acta Crystallographica Section C 56 (2000) 190–192; doi:10.1107/S0108270199010100

data_2010616
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dimethyl-1,4-dithiine-1,2:4,5-tetracarboximide and
 <i>N</i>,<i>N</i>'-dimethyl-1,4-diselenine-1,2:4,5-tetracarboximide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              190
_journal_page_last               192
_journal_paper_doi               10.1107/S0108270199010100
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C10 H6 N2 O4 S2'
_chemical_formula_sum            'C10 H6 N2 O4 S2'
_chemical_formula_weight         282.288
_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'
_audit_creation_method           'SHELXL96 (Sheldrick, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.905(3)
_cell_length_b                   5.3010(10)
_cell_length_c                   12.035(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     565.6(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRC-2 and NRC-2A (Ahmed et al., 1973)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in NRCVAX'
_computing_publication_material  'NRCVAX  and SHELXL96'
_computing_structure_refinement
'NRCVAX (Gabe et al., 1989) and SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus xray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .0208
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3926
_diffrn_reflns_theta_max         69.81
_diffrn_reflns_theta_min         5.92
_diffrn_standards_decay_%        'no decay, variation 0.6%'
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  .756
_exptl_absorpt_correction_T_min  .347
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSORP in NRCVAX; Gabe et al, 1989)'
_exptl_crystal_colour            'dark blue--green'
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             288.0
_exptl_crystal_size_max          .72
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .07
_refine_diff_density_max         .258
_refine_diff_density_min         -.237
_refine_ls_extinction_coef       .0213(19)
_refine_ls_extinction_method     'SHELXL96 (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          .033
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .090
_refine_ls_wR_factor_ref         .088
_reflns_number_gt                954
_reflns_number_total             1071
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1563.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      'P 21/n'
_cod_database_code               2010616