Kynurenic Acid Monohydrate
Okabe, N.; Miura, J.; Shimosaki, A.; Acta Crystallographica Section C 52 (1996) 1827–1829; doi:10.1107/S0108270196001734

data_2005145
_publ_section_title
;
 Kynurenic Acid Monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1827
_journal_page_last               1829
_journal_paper_doi               10.1107/S0108270196001734
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C10 H7 N1 O3, H2 O1'
_chemical_formula_moiety         'C10 H9 N1 O4'
_chemical_formula_sum            'C10 H9 N O4'
_chemical_formula_weight         207.19
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 94.10(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.713(3)
_cell_length_b                   12.602(4)
_cell_length_c                   10.869(6)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.25
_cell_measurement_theta_min      4.45
_cell_volume                     917.1(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELX86 (Sheldrick, 1985) and DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.134
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2385
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.40
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.620
_refine_ls_hydrogen_treatment    'H-atom parameters refined isotropically'
_refine_ls_number_parameters     131
_refine_ls_number_reflns         670
_refine_ls_R_factor_obs          0.096
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          670
_reflns_number_total             2207
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            kh1080.cif
_cod_data_source_block           kynu
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C10 H9 N1 O4'
_cod_database_code               2005145