Hydrogen-bonded chains in 5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one and hydrogen-bonded chains of rings in 5-amino-3-trifluoromethyl-1<i>H</i>-1,2,4-triazole–5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one (1/1), the co-crystal of a reaction product and one of its precursors
Boechat, Nubia; Dutra, Karen D. B.; Valverde, Alessandre; Wardell, Solange M. S. V.; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 60 (2004) o733–o736; doi:10.1107/S0108270104020256

data_2014532
_publ_section_title
;Hydrogen-bonded chains in
 5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one
 and hydrogen-bonded chains of rings in
 5-amino-3-trifluoromethyl-1<i>H</i>-1,2,4-triazole--5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one
 (1/1), the co-crystal of a reaction product and one of its precursors
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o733
_journal_page_last               o736
_journal_paper_doi               10.1107/S0108270104020256
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C7 H5 F3 N4 O'
_chemical_formula_moiety         'C7 H5 F3 N4 O'
_chemical_formula_sum            'C7 H5 F3 N4 O'
_chemical_formula_weight         218.15
_chemical_name_systematic
;
5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.378(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.6152(4)
_cell_length_b                   20.504(2)
_cell_length_c                   8.7094(9)
_cell_measurement_reflns_used    1862
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.07
_cell_volume                     823.93(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8410
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.527
_refine_ls_extinction_coef       0.071(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1146P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                1288
_reflns_number_total             1862
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1761.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014532
_cod_database_fobs_code          2014532