Hydrogen-bonded trimers of methyl 4-trifluoromethylpyrazole-3-carboxylate solvated by chloroform
Beagley, Brian; Farnworth, Kevin J.; Moss, Edward T.; Pritchard, Robin G.; Tajammal, Sabiha; Tipping, Anthony E.; Acta Crystallographica Section C 50 (1994) 1130–1132; doi:10.1107/S0108270193013289

data_2009864
_publ_contact_author
;
        Dr Brian Beagley
        Department of Chemistry
        University of Manchester Institute of Science and Technology
        PO Box 88
        Manchester M60 1QD
        England
;
_publ_section_title
;
 Hydrogen-bonded trimers of methyl
 4-trifluoromethylpyrazole-3-carboxylate solvated by chloroform
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1130
_journal_page_last               1132
_journal_paper_doi               10.1107/S0108270193013289
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H5 F3 N2 O2,0.167(C H Cl3)'
_chemical_formula_sum            'C6.167 H5.167 Cl0.5 F3 N2 O2'
_chemical_formula_weight         214.05
_chemical_melting_point          362
_chemical_name_systematic        ' 3-Carbomethoxy-4-trifluoromethylpyrazole'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.38(4)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   22.845(4)
_cell_length_b                   8.790(2)
_cell_length_c                   27.948(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.3
_cell_measurement_theta_min      6.3
_cell_volume                     5326(2)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius)'
_computing_data_collection       'CAD-4 (Enraf-Nonius)'
_computing_data_reduction        'SHELX76 (Sheldrick, 1976)'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'CIF (Hall, Allen & Brown, 1991)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_structure_solution
'MITHRIL (Gilmore, 1984) & SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7479
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.30
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.33
_refine_ls_goodness_of_fit_obs   2.09
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     403
_refine_ls_number_reflns         2220
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .045
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'default scheme in TEXSAN'
_refine_ls_wR_factor_obs         .049
_reflns_number_observed          2220
_reflns_number_total             4490
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ha1076.cif
_cod_data_source_block           BB110
_cod_original_cell_volume        5326(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009864