Concerning the crystal morphologies of the α and β polymorphs of p-aminobenzoic acid
Sullivan, Rachel A.; Davey, Roger J.; CrystEngComm 17 (2015) 1015–; doi:10.1039/C4CE01857E

data_7218609
_publ_section_title
;
 Concerning the crystal morphologies of the \a and \b polymorphs of
 p-aminobenzoic acid
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1015
_journal_paper_doi               10.1039/C4CE01857E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C7 H7 N O2'
_chemical_formula_sum            'C7 H7 N O2'
_chemical_formula_weight         137.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2013-11-11
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  Olex2 1.1
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_cell_angle_alpha                90
_cell_angle_beta                 93.993(6)
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_cell_length_b                   3.7320(2)
_cell_length_c                   18.5680(12)
_cell_measurement_reflns_used    1957
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
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olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
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_diffrn_ambient_temperature      101.15(10)
_diffrn_detector_area_resol_mean 8.3367
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;
  1 omega  -22.00   69.00   1.0000    2.3200
omega____ theta____ kappa____ phi______ frames
    -       22.6371  -99.0000   60.0000 91

  2 omega   16.00  114.00   1.0000    2.3200
omega____ theta____ kappa____ phi______ frames
    -       22.6371   57.0000 -180.0000 98

  3 omega  -75.00  -40.00   1.0000    2.3200
omega____ theta____ kappa____ phi______ frames
    -       22.6371  -77.0000 -180.0000 35
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
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_diffrn_orient_matrix_UB_31      0.0119201000
_diffrn_orient_matrix_UB_32      -0.0812797000
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_full        25.000000
_diffrn_reflns_theta_max         28.40
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_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
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_exptl_absorpt_coefficient_mu    0.106
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.4197
_exptl_crystal_F_000             576.3315
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.072612
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_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+1.4425P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_limit_l_max              23
_reflns_limit_l_min              -15
_reflns_number_gt                2177
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4ce01857e1.cif
_cod_data_source_block           ord121
_cod_depositor_comments
'Adding full bibliography for 7218609--7218610.cif.'
_cod_original_cell_volume        1283.14(14)
_cod_database_code               7218609
_chemical_oxdiff_formula         C7N1H7O2
_reflns_odcompleteness_completeness 99.64
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_reflns_odcompleteness_theta     26.32