Herringbone array of hydrogen-bonded ribbons in 2-ethoxybenzamide from high-resolution X-ray powder diffraction
Pagola, Silvina; Stephens, Peter W.; Acta Crystallographica Section C 65 (2009) o583–o586; doi:10.1107/S0108270109040803

data_2017378
_publ_section_title
;
 Herringbone array of hydrogen-bonded ribbons in 2-ethoxybenzamide from
 high-resolution X-ray powder diffraction
;
_journal_coeditor_code           FA3207
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o583
_journal_page_last               o586
_journal_paper_doi               10.1107/S0108270109040803
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C9 H11 N O2'
_chemical_formula_moiety         'C9 H11 N O2'
_chemical_formula_sum            'C9 H11 N O2'
_chemical_formula_weight         165.19
_chemical_name_common            ethenzamide
_chemical_name_systematic
;
2-ethoxybenzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_secondary   geom
_cell_angle_alpha                90.0
_cell_angle_beta                 96.5811(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.2141(2)
_cell_length_b                   12.04460(10)
_cell_length_c                   5.05009(6)
_cell_measurement_temperature    298
_cell_volume                     858.894(17)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2004)'
_computing_data_collection       'X16C beamline software'
_computing_data_reduction        'GSAS (Larson & Von Dreele, 2004)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Version 2.2; Macrae
<i>et al.</i>,  2006)
;
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2004)'
_computing_structure_solution
;
PSSP (http://powder.physics.sunysb.edu/programPSSP/pssp.html)'
;
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Huber adapted'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69847
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             352.0
_pd_calc_method                  'Rietveld refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     'needles (fine powder)'
_pd_instr_location
;
Beamline X16C, NSLS, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        35.0
_pd_meas_2theta_range_min        1.0
_pd_meas_scan_method             step
_pd_proc_info_excluded_regions
;
1-3.5\% (diffraction peaks not present)
;
_pd_proc_ls_background_function
;
GSAS background function number 2 (cosine Fourier series) with 36 terms.
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
pseudo-Voight (Thompson <i>et al.</i>,  1987) with asymmetry correction
(Finger <i>et al.</i>,  1994)
;
_pd_proc_ls_prof_R_factor        0.0529
_pd_proc_ls_prof_wR_expected     0.0459
_pd_proc_ls_prof_wR_factor       0.0632
_pd_proc_wavelength              0.69847
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              8
_pd_spec_size_equat              1.5
_pd_spec_size_thick              1.5
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.45
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     96
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      4.63
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_number_total             578
_cod_data_source_file            fa3207.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017378