Stereochemistry of Anti-Inflammatory Drugs. VI. Piperazinium 2-(2,6-Dichlorophenylamino)phenylacetate Dihydrate, (H~2~PZ)<i>D</i>~2~.2H~2~O
Carlo Castellari; Stefano Ottani; Acta Crystallographica Section C 54 (1998) 415–417; doi:10.1107/S010827019701490X

data_2007102
_publ_section_title
;
 Stereochemistry of Anti-Inflammatory Drugs. VI. Piperazinium
 2-(2,6-Dichlorophenylamino)phenylacetate Dihydrate,
 (H~2~PZ)<i>D</i>~2~.2H~2~O
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              415
_journal_page_last               417
_journal_paper_doi               10.1107/S010827019701490X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C4 H12 N2 2+ , 2C14 H10 Cl2 N O2 1- , 2H2 O'
_chemical_formula_moiety
'C4 H12 N2 2+ , (C14 H10 Cl2 N O2)2 1- , 2H2 O'
_chemical_formula_sum            'C32 H36 Cl4 N4 O6'
_chemical_formula_weight         714.45
_chemical_name_systematic
;
 Piperazinium (2,6-dichlorophenylamino)phenylacetate  dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                104.46(2)
_cell_angle_beta                 93.79(2)
_cell_angle_gamma                90.30(2)
_cell_formula_units_Z            2
_cell_length_a                   8.897(2)
_cell_length_b                   11.242(4)
_cell_length_c                   17.13(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      6
_cell_volume                     1655(2)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'XPMA-97 (Zsolnai, 1997)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'ENRAF NONIUS CAD4 diffractometer'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8212
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      1.44
_exptl_crystal_density_method
'flotation in a mixture of 1-bromo-2-chloroethane and p-xylene'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7943
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_obs          .0409
_refine_ls_shift/esd_max         '0.655 for H17A'
_refine_ls_shift/esd_mean        0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.7629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1154
_refine_ls_wR_factor_obs         .0913
_reflns_number_observed          4559
_reflns_number_total             7950
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ln1032.cif
_cod_data_source_block           H2PZD2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.7629P] 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^)+(0.0445P)^2^+0.7629P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007102