2-Pyridinecarboxylic Acid
Hamazaki, Hiroshi; Hosomi, Hiroyuki; Takeda, Sadamu; Kataoka, Hiroshi; Ohba, Shigeru; Acta Crystallographica Section C 54 (1998) IUC9800049–; doi:10.1107/S0108270198099314

data_2007754
_publ_section_title
;
 2-Pyridinecarboxylic Acid
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800049
_journal_paper_doi               10.1107/S0108270198099314
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C6 H5 N1 O2'
_chemical_formula_sum            'C6 H5 N O2'
_chemical_formula_weight         123.11
_chemical_name_systematic
;
2-pyridinecarboxylic acid
;
_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           'International Tables Vol.IV(1974)'
_cell_angle_alpha                90.00000
_cell_angle_beta                 108.02(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   21.262(6)
_cell_length_b                   3.837(4)
_cell_length_c                   13.972(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1084.0(12)
_computing_cell_refinement       ' AFC/MSC Diffractometer Control System'
_computing_data_collection
; AFC/MSC Diffractometer Control System
(Rigaku Corporation, 1993)
;
_computing_data_reduction        'local programs'
_computing_molecular_graphics    CRYSTAN-GM
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution    ' CRYSTAN-GM (Edwards et al., 1996)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1268
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     90
_refine_ls_number_reflns         997
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F) + 0.000225F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.041
_reflns_number_observed          997
_reflns_number_total             1235
_reflns_threshold_expression     '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            qa0051.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 9 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 H5 N1 O2'
_cod_database_code               2007754