4-Iodoanilinium 3-nitrophthalate(1–): tripartite sheets built from O—H···O and N—H···O hydrogen bonds
Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.; Acta Crystallographica Section C 59 (2003) o509–o511; doi:10.1107/S0108270103014434

data_2013514
_publ_section_title
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 4-Iodoanilinium 3-nitrophthalate(1--): tripartite sheets built from
 O---H&#x00B7;&#x00B7;&#x00B7;O and N---H&#x00B7;&#x00B7;&#x00B7;O
 hydrogen bonds
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o509
_journal_page_last               o511
_journal_paper_doi               10.1107/S0108270103014434
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C6 H7 I N 1+, C8 H4 N O6 1-'
_chemical_formula_moiety         'C6 H7 I N 1+, C8 H4 N O6 1-'
_chemical_formula_sum            'C14 H11 I N2 O6'
_chemical_formula_weight         430.15
_chemical_name_systematic
;
4-Iodoanilinium 3-nitrophthalate(1-)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7116(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7434(5)
_cell_length_b                   8.1274(2)
_cell_length_c                   13.2487(4)
_cell_measurement_reflns_used    3460
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     1520.48(8)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17530
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO--SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.754
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+2.0308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                2898
_reflns_number_total             3460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1653.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013514
_cod_database_fobs_code          2013514