5,7-Dichlorokynurenic Acid Hydrate, an Antagonist for the Glycine Binding Site on the NMDA Receptor
Kubicki, Maciej; Bassyouni, Hanan A.R.; Codding, Penelope W.; Acta Crystallographica Section C 53 (1997) 739–742; doi:10.1107/S010827019700005X

data_2006203
_publ_section_title
;
 5,7-Dichlorokynurenic Acid Hydrate, an Antagonist for the Glycine
 Binding Site on the NMDA Receptor
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              739
_journal_page_last               742
_journal_paper_doi               10.1107/S010827019700005X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C10 H5 Cl2 N O3 , H2 O'
_chemical_formula_sum            'C10 H7 Cl2 N O4'
_chemical_formula_weight         276.07
_chemical_name_common            '5,7-dichlorokynurenic acid hydrate'
_chemical_name_systematic
;
4-oxo-1,4-dihydro-5,7-dichloroquinoline-2-carboxylic acid hydrate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.168(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5928(7)
_cell_length_b                   10.6943(10)
_cell_length_c                   16.0674(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41
_cell_measurement_theta_min      14
_cell_volume                     2160.5(2)
_computing_cell_refinement       'CAD-4F software'
_computing_data_collection       'CAD-4F software'
_computing_data_reduction        'ENPROC (Rettig, 1978)'
_computing_molecular_graphics
;
Stereochemical Workstation (Siemens, 1989)
;
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD-4F diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2201
_diffrn_reflns_theta_max         74.86
_diffrn_reflns_theta_min         5.43
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.470
_exptl_absorpt_correction_T_max  0.335
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.280
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.229
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_obs          .0406
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0595P)^2^+2.0735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1400
_refine_ls_wR_factor_obs         .1123
_reflns_number_observed          1890
_reflns_number_total             2110
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1216.cif
_cod_data_source_block           mdl3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 'calc w =
1/[\s^2^(Fo^2^)+(0.0595P)^2^+2.0735P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0595P)^2^+2.0735P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y-scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006203