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_2019558
_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
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.990(2)
_cell_angle_beta                 78.911(2)
_cell_angle_gamma                84.627(2)
_cell_formula_units_Z            2
_cell_length_a                   5.5708(3)
_cell_length_b                   11.6873(6)
_cell_length_c                   12.1490(7)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1062
_cell_measurement_theta_min      3.9067
_cell_volume                     733.48(7)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics
'<i>PLATON</i> (Spek, 2009) and <i>ORTEPIII</i> (Burnett & Johnson, 1996)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>XD2006</i> (Volkov <i>et al.</i>, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_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
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15433
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.094
_diffrn_reflns_theta_min         3.906
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   7.403
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                2824
_reflns_number_total             2824
_reflns_threshold_expression     'I > 0\s(I)'
_cod_data_source_file            gz3261sup1.cif
_cod_data_source_block           constrained_IAM
_cod_depositor_comments
'Adding full bibliography for 2019555--2019559.cif.'
_cod_original_cell_volume        733.47(7)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2019558
_cod_database_fobs_code          2019558