1:1 Molecular complex of trimethoprim and sulfametrole
Giuseppetti, G.; Tadini, C.; Bettinetti, G. P.; Acta Crystallographica Section C 50 (1994) 1289–1291; doi:10.1107/S0108270193013253

data_2009981
_publ_section_title
;
 1:1 Molecular complex of trimethoprim and sulfametrole
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1289
_journal_page_last               1291
_journal_paper_doi               10.1107/S0108270193013253
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H19 N4 O3,C9 H9 N4 O3 S2'
_chemical_formula_sum            'C23 H28 N8 O6 S2'
_chemical_formula_weight         576.65
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 112.36(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.768(3)
_cell_length_b                   15.133(4)
_cell_length_c                   12.818(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    296
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     2649.2(11)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3569
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        'mean 2.0'
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         -0.66
_refine_diff_density_min         0.55
_refine_ls_extinction_coef       1.51E-5(4)
_refine_ls_extinction_method     'Coppens & Hamilton (1970)'
_refine_ls_goodness_of_fit_obs   1.823
_refine_ls_number_parameters     532
_refine_ls_number_reflns         2582
_refine_ls_R_factor_obs          0.0319
_refine_ls_shift/esd_max         0.212
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0524
_reflns_number_observed          2582
_reflns_number_total             3410
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1061.cif
_cod_data_source_block           na1061_structure_1_of_1
_cod_original_cell_volume        2649.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009981