2-[(4-Carboxyphenyl)amino]-4-chlorobenzoic acid monohydrate
Novoa de Armas, Héctor; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Xuárez Marill, Lisbet; Acta Crystallographica Section E 57 (2001) o542–o543; doi:10.1107/S160053680100650X

data_2200284
_publ_section_title
;
 2-[(4-Carboxyphenyl)amino]-4-chlorobenzoic acid monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o542
_journal_page_last               o543
_journal_paper_doi               10.1107/S160053680100650X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H10 Cl N O4, H2 O'
_chemical_formula_moiety         'C14 H10 Cl N O4, H2 O'
_chemical_formula_sum            'C14 H12 Cl N O5'
_chemical_formula_weight         309.70
_chemical_name_systematic
;
2-[(4-Carboxyphenyl)amino]-4-chlorobenzoic acid monohydrate
;
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.619(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   16.0658(9)
_cell_length_b                   3.9597(2)
_cell_length_c                   21.4730(10)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      4.12
_cell_volume                     1365.94(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material
'PARST (Nardelli, 1983, 1991, 1995) and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0417
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3920
_diffrn_reflns_theta_max         68.85
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.690
_exptl_absorpt_correction_T_max  .922
_exptl_absorpt_correction_T_min  .553
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          .64
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .03
_refine_diff_density_max         .30
_refine_diff_density_min         -.39
_refine_ls_extinction_coef       .0035(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   1.126
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2394
_refine_ls_R_factor_all          .0649
_refine_ls_R_factor_gt           .0500
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0774P)^2^+ 0.5504P]  where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1527
_refine_ls_wR_factor_ref         .1527
_reflns_number_gt                1831
_reflns_number_total             2394
_reflns_threshold_expression     'F^2^> 2\s(F^2^)'
_cod_data_source_file            cf6058.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1365.90(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200284
_cod_database_fobs_code          2200284