Ethenzamide–gentisic acid–acetic acid (2/1/1)
Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B.H.; Acta Crystallographica Section E 66 (2010) o1045–o1046; doi:10.1107/S1600536810012407

data_2225833
_publ_section_title
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 Ethenzamide--gentisic acid--acetic acid (2/1/1)
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_journal_coeditor_code           FB2192
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1045
_journal_page_last               o1046
_journal_paper_doi               10.1107/S1600536810012407
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C9 H11 N O2, C7 H6 O4, C2 H4 O2'
_chemical_formula_moiety         '2(C9 H11 N O2), C7 H6 O4, C2 H4 O2'
_chemical_formula_sum            'C27 H32 N2 O10'
_chemical_formula_weight         544.55
_chemical_name_common
'Ethenzamide--gentisic acid--acetic acid (2/1/1)'
_chemical_name_systematic
;
2-ethoxybenzamide---2,5-dihydroxybenzoic acid---ethanoic acid (2/1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.65(3)
_cell_angle_beta                 93.55(3)
_cell_angle_gamma                119.45(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8083(18)
_cell_length_b                   8.8802(18)
_cell_length_c                   19.880(4)
_cell_measurement_reflns_used    3760
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.9626
_cell_measurement_theta_min      2.0649
_cell_volume                     1343.5(6)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2008)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2008)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2008)'
_computing_molecular_graphics    '<i>X-SEED</i> (Barbour, 2001)'
_computing_publication_material
'<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19296
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.231
_refine_ls_extinction_coef       0.0054(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.2882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                6074
_reflns_number_total             6594
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fb2192.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               2225833
_cod_database_fobs_code          2225833