Anti-inflammatory drugs. X. Hydrated pyrrolidinium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate (HP·D·H~2~O)
Carlo Castellari; Fabio Comelli; Stefano Ottani; Acta Crystallographica Section C 57 (2001) 1182–1183; doi:10.1107/S0108270101010022

data_2012276
_publ_section_title
;
 Anti-inflammatory drugs. X. Hydrated pyrrolidinium
 {2-[(2,6-dichlorophenyl)amino]phenyl}acetate
 (HP&#x00B7;D&#x00B7;H~2~O)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1182
_journal_page_last               1183
_journal_paper_doi               10.1107/S0108270101010022
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C4 H10 N 1+, C14 H10 Cl2 N O2 1-, H2 O'
_chemical_formula_moiety         'C4 H10 N 1+, C14 H10 Cl2 N O2 1-, H2 O'
_chemical_formula_sum            'C18 H22 Cl2 N2 O3'
_chemical_formula_weight         385.28
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.1340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9631(7)
_cell_length_b                   9.6845(3)
_cell_length_c                   10.0505(4)
_cell_measurement_reflns_used    5166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.45
_cell_volume                     1843.00(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .939
_diffrn_measured_fraction_theta_max .939
_diffrn_measurement_device       'Bruker SMART 2000 CDD'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0866
_diffrn_reflns_av_sigmaI/netI    .0632
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17027
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 20
_diffrn_standards_number         112
_exptl_absorpt_coefficient_mu    .372
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             808
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .4
_refine_diff_density_max         .287
_refine_diff_density_min         -.297
_refine_ls_extinction_coef       .0047(10)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3244
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      .891
_refine_ls_R_factor_all          .0698
_refine_ls_R_factor_gt           .0409
_refine_ls_shift/su_max          .037
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0776P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .1052
_reflns_number_gt                2046
_reflns_number_total             3244
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1521.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        1842.99(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012276
_cod_database_fobs_code          2012276