Hydrogen-bond patterns in the congruent complex 4-nitrophenol–acetamide (1/1)
Loureiro, Rui M. S.; Johnstone, Robert A. W.; Labat, Gaël; Acta Crystallographica Section C 64 (2008) o306–o308; doi:10.1107/S0108270108011530

data_2016637
_publ_section_title
;
 Hydrogen-bond patterns in the congruent complex
 4-nitrophenol--acetamide (1/1)
;
_journal_coeditor_code           GD3203
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o306
_journal_page_last               o308
_journal_paper_doi               10.1107/S0108270108011530
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H5 N O3, C2 H5 N O'
_chemical_formula_moiety         'C6 H5 N O3, C2 H5 N O'
_chemical_formula_sum            'C8 H10 N2 O4'
_chemical_formula_weight         198.18
_chemical_melting_point          373
_chemical_name_systematic
;
4-nitrophenol--acetamide (1:1)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.873(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.370(3)
_cell_length_b                   3.7506(6)
_cell_length_c                   24.070(3)
_cell_measurement_reflns_used    11096
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      0.76
_cell_volume                     1832.3(5)
_computing_cell_refinement       'SMART (Bruker, 1988)'
_computing_data_collection       'SMART (Bruker, 1988)'
_computing_data_reduction        'SMART (Bruker, 1988)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1988)'
_computing_publication_material  'SHELXTL (Bruker, 1988)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_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  0.1421
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8627
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0698
_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^)+(0.0863P)^2^+1.0261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                2683
_reflns_number_total             3239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3203.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016637
_cod_database_fobs_code          2016637