Bis(pyridinium) Pamoate
Blackburn, A. C.; Dobson, A. J.; Gerkin, R. E.; Acta Crystallographica Section C 52 (1996) 1269–1272; doi:10.1107/S0108270195015691

data_2004840
_publ_section_title
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 Bis(pyridinium) Pamoate
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1269
_journal_page_last               1272
_journal_paper_doi               10.1107/S0108270195015691
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '2C5 H6 N + , C23 H14 O6 2-'
_chemical_formula_moiety         '2(C5 H6 N) + , C23 H14 O6 2-'
_chemical_formula_sum            'C33 H26 N2 O6'
_chemical_formula_weight         546.58
_chemical_name_common            'Pamoic acid . 2pyridine'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.29(2)
_cell_angle_beta                 101.75(2)
_cell_angle_gamma                98.76(1)
_cell_formula_units_Z            2
_cell_length_a                   11.276(2)
_cell_length_b                   16.599(3)
_cell_length_c                   7.516(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      12.7
_cell_volume                     1334.0(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC5S
_diffrn_measurement_method       'omega scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6450
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'cut chunk'
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         '0.32; next highest, 0.16'
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       2.2E-6(2)
_refine_ls_extinction_method     'Zachariasen (1963,1968)'
_refine_ls_goodness_of_fit_obs   1.80
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         2968
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         'less than 0.01'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=\s~F~^-2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          2968
_reflns_number_total             6136
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            bk1191.cif
_cod_data_source_block           pyridinium_pamoate
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=\s~F~^-2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=\s~F~^-2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004840