Hydrogen-bonded supramolecular motifs in trimethoprim–terephthalate–terephthalic acid (2/1/1)
Madhukar Hemamalini; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni; Acta Crystallographica Section E 59 (2003) o14–o17; doi:10.1107/S1600536802021670

data_2202097
_publ_section_title
;
 Hydrogen-bonded supramolecular motifs in
 trimethoprim--terephthalate--terephthalic acid (2/1/1)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o14
_journal_page_last               o17
_journal_paper_doi               10.1107/S1600536802021670
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '2C14 H19 N4 O3 +, C8 H4 O4 2-, C8 H6 O4'
_chemical_formula_moiety         '2C14 H19 N4 O3 +, C8 H4 O4 2-, C8 H6 O4'
_chemical_formula_structural     '(C14 H19 N4 O3 +)2, (C8 H4 O4 2-), (C8 H6 O4)'
_chemical_formula_sum            'C44 H48 N8 O14'
_chemical_formula_weight         912.90
_chemical_name_common            'Trimethoprim terephthalate terephthalic acid'
_chemical_name_systematic
;
2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium
terephthalate terephthalic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'located from difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.26(3)
_cell_angle_beta                 98.22(2)
_cell_angle_gamma                109.54(3)
_cell_formula_units_Z            1
_cell_length_a                   8.438(2)
_cell_length_b                   10.760(3)
_cell_length_c                   12.538(3)
_cell_measurement_reflns_used    1010
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.00
_cell_measurement_theta_min      1.64
_cell_volume                     1060.1(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'PLATON (Spek, 1997) and ORTEPII (Johnson, 1976)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.89
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16182
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        32.41
_diffrn_reflns_theta_max         32.41
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.084P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                4992
_reflns_number_total             6741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6198.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
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 
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_cod_database_code               2202097
_cod_database_fobs_code          2202097