Hydrogen ADPs with Cu <i>K</i>α data? Invariom and Hirshfeld atom modelling of fluconazole
Orben, Claudia M.; Dittrich, Birger; Acta Crystallographica Section C 70 (2014) 580–583; doi:10.1107/S2053229614010195

data_2019556
_publ_section_title
;
 Hydrogen ADPs with Cu <i>K</i>\a data? Invariom and Hirshfeld atom
 modelling of fluconazole
;
_journal_coeditor_code           GZ3261
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              580
_journal_page_last               583
_journal_paper_doi               10.1107/S2053229614010195
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C13 H12 F2 N6 O, H2 O'
_chemical_formula_moiety         'C13 H12 F2 N6 O, H2 O'
_chemical_formula_sum            'C13 H14 F2 N6 O2'
_chemical_formula_weight         324.29
_chemical_name_common            fluconazole
_chemical_name_systematic
;
2-(2,4-Difluorophenyl)-1,3-bis(1<i>H</i>-1,2,4-triazol-1-yl)propan-2-ol
monohydrate
;
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_cell_length_c                   12.1490(7)
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_cell_volume                     733.48(7)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
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_computing_molecular_graphics
'PLATON (Spek, 2009) and <i>ORTEPIII</i> (Burnett & Johnson, 1996)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'TONTO (Jayatilaka & Grimwood, 2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'INCOATEC optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
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_exptl_absorpt_correction_type   empirical
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_refine_ls_structure_factor_coef F
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_reflns_threshold_expression     'I > 0\s(I)'
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'Adding full bibliography for 2019555--2019559.cif.'
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