2-Amino-4-nitrophenol–1-(2,4,6-trihydroxyphenyl)ethanone (1/1)
Kocabıyık, Can; Paşaoğlu, Hümeyra; Basılı, Taşkın; Ağar, Erbil; Acta Crystallographica Section E 68 (2012) o1527–o1528; doi:10.1107/S1600536812017497

data_2234704
_publ_section_title
;
 2-Amino-4-nitrophenol--1-(2,4,6-trihydroxyphenyl)ethanone (1/1)
;
_journal_coeditor_code           KJ2199
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1527
_journal_page_last               o1528
_journal_paper_doi               10.1107/S1600536812017497
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H6 N2 O3, C8 H8 O4'
_chemical_formula_moiety         'C6 H6 N2 O3, C8 H8 O4'
_chemical_formula_sum            'C14 H14 N2 O7'
_chemical_formula_weight         322.27
_chemical_name_systematic
;
2-Amino-4-nitrophenol--1-(2,4,6-trihydroxyphenyl)ethanone (1/1)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.148(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7255(6)
_cell_length_b                   13.2184(11)
_cell_length_c                   15.8335(12)
_cell_measurement_reflns_used    12619
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.12
_cell_volume                     1425.7(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15333
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9415
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                1841
_reflns_number_total             2961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2199.cif
_cod_data_source_block           I
_cod_original_cell_volume        1425.67(19)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2234704
_cod_database_fobs_code          2234704