Pamoic acid determined from powder diffraction data
Haynes, Delia A.; Van de Streek, Jacco; Burley, Jonathan C.; Jones, William; Motherwell, W. D. Sam; Acta Crystallographica Section E 62 (2006) o1170–o1172; doi:10.1107/S1600536806005812

data_2208300
_publ_section_title
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 Pamoic acid determined from powder diffraction data
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_journal_coeditor_code           CV6632
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1170
_journal_page_last               o1172
_journal_paper_doi               10.1107/S1600536806005812
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H16 O6'
_chemical_formula_moiety         'C23 H16 O6'
_chemical_formula_sum            'C23 H16 O6'
_chemical_formula_weight         388.37
_chemical_name_common            'Pamoic Acid'
_chemical_name_systematic
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4,4'-methylenebis(3-hydroxy-2-naphthoic acid)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.9622(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7348(7)
_cell_length_b                   4.78768(12)
_cell_length_c                   19.2544(4)
_cell_measurement_temperature    298
_cell_volume                     1720.51(8)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2000)'
_computing_data_collection       'Stoe Software (Stoe & Cie, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  GSAS
_computing_structure_solution    'DASH (David <i>et al.</i>,  2004)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe linear PSD'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           'Co K\a~1~'
_diffrn_radiation_wavelength     1.78892
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            362
_exptl_absorpt_coefficient_mu    2.191
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808.0
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.20
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     98
_refine_ls_number_restraints     82
_refine_ls_shift/su_max          1.61
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cv6632.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
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'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
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Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (34 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1720.50(10)
_cod_original_sg_symbol_H-M      'C 2/c'
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