Hydrogen-bonding patterns in trimethoprim perchlorate [trimethoprim = 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine]
Thomas Muthiah, Packianathan; Umadevi, Balakrishnan; Stanley, Nithianantham; Bocelli, Gabriele; Cantoni, Andrea; Acta Crystallographica Section E 58 (2002) o59–o61; doi:10.1107/S1600536801020293

data_2200871
_publ_section_title
;
 Hydrogen-bonding patterns in trimethoprim perchlorate [trimethoprim =
 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o59
_journal_page_last               o61
_journal_paper_doi               10.1107/S1600536801020293
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C14 H19 N4 O3 1+, Cl O41-'
_chemical_formula_sum            'C14 H19 Cl N4 O7'
_chemical_formula_weight         390.78
_chemical_name_common            'trimethoprim perchlorate'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.190(10)
_cell_angle_beta                 107.180(10)
_cell_angle_gamma                72.44(2)
_cell_formula_units_Z            2
_cell_length_a                   9.672(2)
_cell_length_b                   10.2190(10)
_cell_length_c                   9.651(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      3.05
_cell_volume                     866.4(3)
_computing_cell_refinement       AED
_computing_data_collection       'AED (Belletti et al., 1993)'
_computing_data_reduction        AED
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_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 .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .0616
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5105
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .267
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             408
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         .50
_refine_diff_density_min         -.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          .073
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .159
_refine_ls_wR_factor_ref         .168
_reflns_number_gt                3593
_reflns_number_total             5105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6080.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2200871
_cod_database_fobs_code          2200871