Bis(5-acetylamino-1,3,4-thiadiazole-2-sulfon)amide dihydrate
Vinković, Mladen; Mutak, Stjepan; Nagl, Ante; Kamenar, Boris; Acta Crystallographica Section C 50 (1994) 1099–1101; doi:10.1107/S010827019300770X

data_2009877
_publ_section_title
;
 Bis(5-acetylamino-1,3,4-thiadiazole-2-sulfon)amide dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1099
_journal_page_last               1101
_journal_paper_doi               10.1107/S010827019300770X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H9 N7 O6 S4 , 2H2 O'
_chemical_formula_sum            'C8 H13 N7 O8 S4'
_chemical_formula_weight         463.47
_chemical_name_systematic
;
Bis(2-acetylamino-1,3,5-thiadiazole-2-sulfon)amide Dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.74(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.045(7)
_cell_length_b                   11.868(4)
_cell_length_c                   9.828(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     1809.9(14)
_computing_cell_refinement       'Philips PW1100/10 software'
_computing_data_collection       'Philips PW1100/10 software'
_computing_data_reduction        'STRUFA (ZOAK7; Vickovi\'c, 1975)'
_computing_molecular_graphics    'PLUTON (Spek, 1982), ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100/10 diffractometer'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4379
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        8.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_density_meas      1.71
_exptl_crystal_density_method    flotation
_exptl_crystal_description       irregular
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.796
_refine_ls_hydrogen_treatment
'refall except for H for which only the coordinates were refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2251
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.053
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00389F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          2251
_reflns_number_total             2641
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            ka1039.cif
_cod_data_source_block           MV1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.00389F^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)+0.00389F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1810.0(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2009877