3-Amino-1<i>H</i>-pyrazol-2-ium trifluoroacetate
Yamuna, T. S.; Jasinski, Jerry P.; Scadova, Derek R.; Yathirajan, H. S.; Kaur, Manpreet; Acta Crystallographica Section E 69 (2013) o1425–o1426; doi:10.1107/S1600536813022204

data_2238525
_publ_section_title
;
 3-Amino-1<i>H</i>-pyrazol-2-ium trifluoroacetate
;
_journal_coeditor_code           LH5637
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1425
_journal_page_last               o1426
_journal_paper_doi               10.1107/S1600536813022204
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C3 H6 N3 +, C2 F3 O2 -'
_chemical_formula_moiety         'C3 H6 N3 +, C2 F3 O2 -'
_chemical_formula_sum            'C5 H6 F3 N3 O2'
_chemical_formula_weight         197.13
_chemical_name_systematic
;
3-Amino-1<i>H</i>-pyrazol-2-ium trifluoroacetate
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
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_cell_length_b                   10.9332(6)
_cell_length_c                   13.7002(13)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      3.3880
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_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)'
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_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
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_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         72.543
_diffrn_reflns_theta_min         4.550
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66146
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_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0697P)^2^+0.4559P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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_shelxl_version_number           .000002012