9,9'-Thiobis(1,2,3,4,7,8-hexahydro-7-methyl-6<i>H</i>-pyrimido[1,6-<i>a</i>]pyrimidine-6,8-dione)
Kettmann, V.; Bozóová, A.; Rybár, A.; Acta Crystallographica Section C 51 (1995) 1861–1864; doi:10.1107/S0108270194000090

data_2003911
_publ_section_title
9,9'-Thiobis(1,2,3,4,7,8-hexahydro-7-methyl-6<i>H</i>-pyrimido[1,6-<i>a</i>]pyrimidine-6,8-dione)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1861
_journal_page_last               1864
_journal_paper_doi               10.1107/S0108270194000090
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'crystallization from ethanol/water'
_chemical_formula_sum            'C16 H20 N6 O4 S'
_chemical_formula_weight         392.4
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.875(11)
_cell_length_b                   22.954(10)
_cell_length_c                   11.877(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     6509(5)
_computing_cell_refinement       'Syntex P2~1~ Diffractometer Software'
_computing_data_collection       'Syntex P2~1~ Diffractometer Software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1987)'
_computing_structure_refinement  NRC
_computing_structure_solution    'NRC (Ahmed & Singh, 1973)'
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3288
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-4
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.23
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      1.60(1)
_exptl_crystal_density_method    'pycnometry and flotation in brom./c-hex'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.23
_refine_ls_goodness_of_fit_obs   1.45
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1222
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0009|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1222
_reflns_number_total             1515
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1042.cif
_cod_data_source_block           ka1042a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(F~o~)+0.0009|F~o~|^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~o~)+0.0009|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6509(3)
_cod_database_code               2003911