Hydrogen bonding and C—H···O interactions in 3-(3-aminophthalimido)phthalic acid dihydrate
Dobson, Allison J.; Gerkin, Roger E.; Acta Crystallographica Section C 56 (2000) 1021–1023; doi:10.1107/S0108270100007083

data_2011187
_publ_section_title
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 Hydrogen bonding and C---H&#x00B7;&#x00B7;&#x00B7;O interactions in
 3-(3-aminophthalimido)phthalic acid dihydrate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1021
_journal_page_last               1023
_journal_paper_doi               10.1107/S0108270100007083
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C16 H10 N2 O6 , 2H2 O'
_chemical_formula_sum            'C16 H14 N2 O8'
_chemical_formula_weight         362.30
_chemical_name_common            '3-(3-aminophthalimido)phthalic acid dihydrate'
_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                69.4810(10)
_cell_angle_beta                 82.7640(10)
_cell_angle_gamma                76.229(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5608(2)
_cell_length_b                   9.0632(2)
_cell_length_c                   12.7245(3)
_cell_measurement_reflns_used    20808
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.71
_cell_volume                     792.29(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       '  COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN and  PLATON (Spek, 1990)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'omega scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .037
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20808
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    .124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellow-orange (golden)'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'uncut plate '
_exptl_crystal_F_000             376
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .08
_refine_diff_density_max         .59
_refine_diff_density_min         -.33
_refine_ls_extinction_method     ' none'
_refine_ls_goodness_of_fit_ref   1.98
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3627
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^~cs~ + (0.037I)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .125
_reflns_number_gt                2917
_reflns_number_total             3628
_reflns_threshold_expression     'I > 2\s~I~'
_cod_data_source_file            bk1528.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_database_code               2011187