Accurate molecular structures and hydrogen bonding in two polymorphs of <i>ortho</i>-acetamidobenzamide by single-crystal neutron diffraction
Broder, Charlotte K.; Barnett, Sarah A.; Gutmann, Matthias J.; Shankland, Kenneth; Wilson, Chick C.; Acta Crystallographica Section B 62 (2006) 926–930; doi:10.1107/S0108768106025821

data_2100580
_publ_section_title
;
 Accurate molecular structures and hydrogen bonding in two polymorphs
 of <i>ortho</i>-acetamidobenzamide by single-crystal neutron
 diffraction
;
_journal_coeditor_code           BM5034
_journal_date_accepted           2006-07-04
_journal_date_recd_electronic    2006-05-19
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              926
_journal_page_last               930
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106025821
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C9 H10 N2 O2'
_chemical_formula_sum            'C9 H10 N2 O2'
_chemical_formula_weight         178.19
_chemical_name_common            'o-acetoamidobenzoic acid alpha polymorph'
_chemical_name_systematic
;
\a-o-acetoamidobenzoic acid
;
_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_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.151(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8591(12)
_cell_length_b                   14.395(3)
_cell_length_c                   12.250(3)
_cell_measurement_reflns_used    330
_cell_measurement_temperature    30(2)
_cell_volume                     856.2(3)
_computing_cell_refinement       'SXD-2001 (Gutmann, 2005)'
_computing_data_collection       'SXD-2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD-2001 (Gutmann, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      30(2)
_diffrn_measured_fraction_theta_full 0.099
_diffrn_measured_fraction_theta_max 0.099
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.5-7.0
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5267
_diffrn_reflns_theta_full        81.70
_diffrn_reflns_theta_max         81.70
_diffrn_reflns_theta_min         8.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             213
_exptl_crystal_size_max          5.0
_exptl_crystal_size_mid          2.0
_exptl_crystal_size_min          1.0
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.487
_refine_ls_extinction_coef       0.00129(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                5267
_reflns_number_total             5267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm5034.cif
_cod_data_source_block           aaba_alpha_30K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        856.3(3)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2100580