Trimethoprim–Sulfadimidine 1:2 Molecular Complex Monohydrate
Nicola Sardone; Giampiero Bettinetti; Milena Sorrenti; Acta Crystallographica Section C 53 (1997) 1295–1299; doi:10.1107/S0108270197000425

data_2006543
_publ_section_title
;
 Trimethoprim--Sulfadimidine 1:2 Molecular Complex Monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1295
_journal_page_last               1299
_journal_paper_doi               10.1107/S0108270197000425
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C14 H18 N4 O3 , 2C12 H14 N4 O2 S , H2 O'
_chemical_formula_structural     '(C14 H18 N4 O3),2(C12 H14 N4 O2 S),H2O'
_chemical_formula_sum            'C38 H48 N12 O8 S2'
_chemical_formula_weight         864.99
_chemical_melting_point          433.15
_chemical_name_systematic
;
[2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine] .
[4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzene-sulfonamide] 1:2 complex
monohydrate
;
_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_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   11.0750(10)
_cell_length_b                   9.2680(10)
_cell_length_c                   40.170(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(3)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      30
_cell_volume                     4112.9(8)
_computing_cell_refinement       'CELDIM CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1988)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  MolEN
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293(3)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8827
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.6942
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   '\y scan, (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
prism
;
_exptl_crystal_F_000             1824.0
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.137
_refine_ls_extinction_coef       7.92640
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.616
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7339
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .050
_reflns_number_observed          6251
_reflns_number_total             7339
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            vj1044.cif
_cod_data_source_block           CGSSAR
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

The following automatic conversions were performed:

'_chemical_melting_point' value '160\%C' was changed to '433.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '160\%C' was changed to '433.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006543