3-Phenyl-1<i>H</i>-pyrazole-5-carboxylic acid
Zhang, Xiao-Yuan; Liu, Wei; Tang, Wei; Lai, Yue-Bo; Acta Crystallographica Section E 63 (2007) o3764–o3764; doi:10.1107/S1600536807038809

data_2215267
_publ_section_title
;
 3-Phenyl-1<i>H</i>-pyrazole-5-carboxylic acid
;
_journal_coeditor_code           SJ2324
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3764
_journal_page_last               o3764
_journal_paper_doi               10.1107/S1600536807038809
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H8 N2 O2'
_chemical_formula_moiety         'C10 H8 N2 O2'
_chemical_formula_sum            'C10 H8 N2 O2'
_chemical_formula_weight         188.18
_chemical_name_systematic
;
3-Phenyl-1H-pyrazole-5-carboxylic acid
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.581(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2391(12)
_cell_length_b                   5.3647(6)
_cell_length_c                   17.5907(17)
_cell_measurement_reflns_used    1971
_cell_measurement_temperature    291(3)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.7
_cell_volume                     926.07(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2005)
;
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 2005)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(3)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9603
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2005)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1817
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1024P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                1377
_reflns_number_total             1817
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2324.cif
_cod_data_source_block           I
_cod_original_cell_volume        926.07(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215267
_cod_database_fobs_code          2215267