Dynamics and disorder: on the stability of pyrazinamide polymorphs
Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard; Acta Crystallographica Section B 78 (2022) 416–424; doi:10.1107/S2052520622004577

data_2109003
_publ_section_title
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 Dynamics and disorder: on the stability of pyrazinamide polymorphs
;
_journal_issue                   '3 Part 1'
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              416
_journal_page_last               424
_journal_paper_doi               10.1107/S2052520622004577
_journal_volume                  78
_journal_year                    2022
_chemical_formula_sum            'C5 H5 N3 O'
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_chemical_name_common            Pyrazinamide
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_symmetry_space_group_name_H-M   'P 1 c 1'
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_cell_length_c                   10.6533(11)
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_cell_volume                     266.43(5)
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_diffrn_measured_fraction_theta_full 0.99
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_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         33.5
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_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_colour            colorless
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_exptl_crystal_description       prism
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_refine_ls_abs_structure_details '  901 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0628
_refine_ls_shift/su_mean         0.0039
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
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_cod_data_source_file            so5076sup1.cif
_cod_data_source_block           gamma10K
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C5 H5 N3 O1'
_cod_database_code               2109003