5-(4-Fluorophenyl)-2<i>H</i>-pyrazol-1-ium 2,2,2-trifluoroacetate
Yamuna, Thammarse S.; Jasinski, Jerry P.; Kaur, Manpreet; Anderson, Brian J.; Yathirajan, H. S.; Acta Crystallographica Section E 70 (2014) o429–o430; doi:10.1107/S1600536814005200

data_2239287
_publ_section_title
;
 5-(4-Fluorophenyl)-2<i>H</i>-pyrazol-1-ium 2,2,2-trifluoroacetate
;
_journal_coeditor_code           SU2707
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o429
_journal_page_last               o430
_journal_paper_doi               10.1107/S1600536814005200
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C9 H8 F N2 +, C2 F3 O2 -'
_chemical_formula_moiety         'C9 H8 F N2 +, C2 F3 O2 -'
_chemical_formula_sum            'C11 H8 F4 N2 O2'
_chemical_formula_weight         276.19
_chemical_name_common
;
5-(4-fluoro-phenyl)-2H-pyrazol-1-ium trifluoro-acetate
;
_chemical_name_systematic
;
5-(4-Fluorophenyl)-2<i>H</i>-pyrazol-1-ium 2,2,2-trifluoroacetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.354(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7828(2)
_cell_length_b                   16.8263(6)
_cell_length_c                   10.4004(4)
_cell_measurement_reflns_used    3244
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.8006
_cell_measurement_theta_min      3.0023
_cell_volume                     1184.96(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13825
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.875
_diffrn_reflns_theta_min         3.008
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7270
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0401P)^2^+0.1594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                5352
_reflns_number_total             7270
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2707sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1184.96(8)
_cod_database_code               2239287
_cod_database_fobs_code          2239287
_shelx_hkl_checksum              17357
_shelx_res_checksum              24709