2-Hydroxybenzoic acid salt of physostigmine
Flippen-Anderson, Judith L.; Deschamps, Jeffrey R; Brossi, Arnold; Greig, Nigel H.; Acta Crystallographica Section E 58 (2002) o853–o855; doi:10.1107/S1600536802012278

data_2201272
_publ_section_title
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 2-Hydroxybenzoic acid salt of physostigmine
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o853
_journal_page_last               o855
_journal_paper_doi               10.1107/S1600536802012278
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C15 H22 N3 O2 1+,  C7 H5 O3 1-'
_chemical_formula_moiety         'C15 H22 N3 O2 1+,  C7 H5 O3 1-'
_chemical_formula_sum            'C22 H27 N3 O5'
_chemical_formula_weight         413.47
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   9.970(3)
_cell_length_b                   10.945(3)
_cell_length_c                   19.874(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.25
_cell_measurement_theta_min      20.75
_cell_volume                     2168.7(9)
_computing_cell_refinement       XTAPE
_computing_data_collection       'XTAPE (Nicolet, 1983)'
_computing_data_reduction        'XDISK (Nicolet, 1983)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2333
_diffrn_reflns_theta_full        57.59
_diffrn_reflns_theta_max         57.59
_diffrn_reflns_theta_min         4.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.144
_refine_ls_abs_structure_details 'Flack (1983), 415 Friedel pairs [CHECK]'
_refine_ls_abs_structure_Flack   -1.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+0.3533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                2094
_reflns_number_total             2131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6160.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
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_cod_original_cell_volume        2168.8(9)
_cod_database_code               2201272
_cod_database_fobs_code          2201272