Anti-inflammatory drugs: 1-(2-hydroxyethyl)pyrrolidinium salt of diclofenac
Castellari, Carlo; Sabatino, Piera; Acta Crystallographica Section C 50 (1994) 1723–1726; doi:10.1107/S0108270194003926

data_2010195
_publ_section_title
;
 Anti-inflammatory drugs: 1-(2-hydroxyethyl)pyrrolidinium salt of
 diclofenac
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1723
_journal_page_last               1726
_journal_paper_doi               10.1107/S0108270194003926
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H14 N O 1+, C14 H10 Cl2 N O2 1-'
_chemical_formula_sum            'C20 H24 Cl2 N2 O3'
_chemical_formula_weight         411.31
_chemical_name_systematic
;
N-(2-hydroxyethyl)pyrrolidinium[2-[(2,6-dichlorophenyl)amino]phenyl]acetate
;
_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           SHELXL93
_cell_angle_alpha                76.01(6)
_cell_angle_beta                 84.67(3)
_cell_angle_gamma                87.14(4)
_cell_formula_units_Z            4
_cell_length_a                   11.663(2)
_cell_length_b                   11.909(10)
_cell_length_c                   15.306(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     2053(2)
_computing_cell_refinement       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SCHAKAL92 (Keller, 1992)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_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_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0104
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7173
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.290
_refine_ls_extinction_coef       0.0381(14)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1994)'
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.147
_refine_ls_hydrogen_treatment
' riding except H1, H1A, H11, H11A, H24, H24A refxyz'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6871
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_obs          0.0443
_refine_ls_shift/esd_max         0.076
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w=1/[\s^2^(F~o~^2^) + (0.0465P)^2^ +0.7749P]
 where P=(F~o~^2^ + 2F~c~^2^/_3
;
_refine_ls_wR_factor_all         0.1191
_refine_ls_wR_factor_obs         0.1080
_reflns_number_observed          5238
_reflns_number_total             6881
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1099.cif
_cod_data_source_block           fenac
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2053.(2)
_cod_database_code               2010195