Hydrogen bonding patterns in trimethoprim sulfate trihydrate [trimethoprim = 2,4-diamino-5-(3,4,5-methoxybenzyl)pyrimidine]
Thomas Muthiah, Packianathan; Umadevi, Balakrishnan; Stanley, Nithianantham; Shui, Xiugi; Eggleston, Drake S; Acta Crystallographica Section E 57 (2001) o1179–o1182; doi:10.1107/S1600536801018657

data_2200672
_publ_section_title
;
 Hydrogen bonding patterns in trimethoprim sulfate trihydrate
 [trimethoprim = 2,4-diamino-5-(3,4,5-methoxybenzyl)pyrimidine]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1179
_journal_page_last               o1182
_journal_paper_doi               10.1107/S1600536801018657
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '2C14 H19 N4 O3 1+ , S O4 1- , 3H2 O'
_chemical_formula_sum            'C28 H44 N8 O13 S'
_chemical_formula_weight         732.78
_chemical_name_common            'Trimethoprim sulfate trihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2290(10)
_cell_length_b                   23.2420(10)
_cell_length_c                   20.3730(10)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8
_cell_measurement_theta_min      3
_cell_volume                     3384.6(5)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'PLATON (Spek, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0144
_diffrn_reflns_av_sigmaI/netI    .0186
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6445
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .173
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .398
_refine_diff_density_min         -.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    'see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         5951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          .0449
_refine_ls_R_factor_gt           .0361
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+1.9477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0916
_reflns_number_gt                5134
_reflns_number_total             5951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv6071.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200672
_cod_database_fobs_code          2200672