Methanol Solvate of the 1:1 Molecular Complex of Trimethoprim and Sulfadimidine
Bettinetti, Giampiero; Sardone, Nicola; Acta Crystallographica Section C 53 (1997) 594–597; doi:10.1107/S0108270196014783

data_2006150
_publ_section_title
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 Methanol Solvate of the 1:1 Molecular Complex of Trimethoprim and
 Sulfadimidine
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              594
_journal_page_last               597
_journal_paper_doi               10.1107/S0108270196014783
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C14 H18 N4 O3, C12 H14 N4 O2 S1, C1 H4 O1'
_chemical_formula_structural     '(C14 H18 N4 O3)(C12 H14 N4 O2 S)CH3OH'
_chemical_formula_sum            'C27 H36 N8 O6 S'
_chemical_formula_weight         600.69
_chemical_name_systematic
;
1:1:1 methanol . [2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine] .
[4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzene-sulfonamide]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.92(2)
_cell_angle_beta                 84.32(2)
_cell_angle_gamma                72.23(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8120(10)
_cell_length_b                   12.0000(10)
_cell_length_c                   17.1610(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(3)
_cell_measurement_theta_max      38
_cell_measurement_theta_min      34
_cell_volume                     1502.0(3)
_computing_cell_refinement       'CELDIM in CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_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 CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            7113
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636.0
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.041
_refine_ls_extinction_coef       2.537E-6
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   0.632
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         5269
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .041
_reflns_number_observed          5269
_reflns_number_total             5542
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sk1047.cif
_cod_data_source_block           sk1047
_cod_depositor_comments
;
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 
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_cod_database_code               2006150