Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures
Boldyreva, Elena V.; Shakhtshneider, Tatiana P.; Vasilchenko, Marina A.; Ahsbahs, Hans; Uchtmann, H.; Acta Crystallographica Section B 56 (2000) 299–309; doi:10.1107/S0108768199013634

data_2102015
_publ_section_title
;
 Anisotropic crystal structure distortion of the monoclinic polymorph
 of acetaminophen at high hydrostatic pressures
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              299
_journal_page_last               309
_journal_paper_doi               10.1107/S0108768199013634
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C8 H9 N O2'
_chemical_formula_sum            'C8 H9 N O2'
_chemical_formula_weight         151.16
_chemical_melting_point          171.5(5)
_chemical_name_common            Acetaminophen
_chemical_name_systematic
;
 4-acetaminophenol
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8200(10)
_cell_length_b                   8.3740(10)
_cell_length_c                   11.5590(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.08
_cell_measurement_theta_min      2.96
_cell_volume                     651.43(14)
_computing_cell_refinement       'CRYMIS (Kutoglu, 1995)'
_computing_data_collection       'MDIF4 (Kutoglu, 1997)'
_computing_data_reduction        'PROFILE (Naumov and Boldyreva, 1997)'
_computing_molecular_graphics    'CAVITY (Naumov and Boldyreva, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .403
_diffrn_measured_fraction_theta_max .403
_diffrn_measurement_device_type  'STOE 4-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0509
_diffrn_reflns_av_sigmaI/netI    .0831
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2084
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  300
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .07
_refine_diff_density_max         .099
_refine_diff_density_min         -.101
_refine_ls_extinction_coef       .0119(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .803
_refine_ls_hydrogen_treatment    combination
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         601
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .803
_refine_ls_R_factor_all          .0815
_refine_ls_R_factor_gt           .0308
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0481
_reflns_number_gt                364
_reflns_number_total             601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av0025.cif
_cod_data_source_block           (3.0GPa)
_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:

'_chemical_melting_point' value '171-172' was changed to '171.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '171-172' was changed to '171.5(5)' -
the average value was taken and precision was
estimated.

'_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_database_code               2102015