(2<i>RS</i>)-2-(2,4-Difluorophenyl)-1-[(4-iodobenzyl)(methyl)amino]-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-2-ol
Xiong, Hui-Ping; Gao, Shou-Hong; Li, Chun-Tong; Wu, Zhi-Jun; Acta Crystallographica Section E 68 (2012) o2447–o2448; doi:10.1107/S160053681203139X

data_2235784
_publ_section_title
;
 (2<i>RS</i>)-2-(2,4-Difluorophenyl)-1-[(4-iodobenzyl)(methyl)amino]-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-2-ol
;
_journal_coeditor_code           FB2257
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2447
_journal_page_last               o2448
_journal_paper_doi               10.1107/S160053681203139X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H19 F2 I N4 O'
_chemical_formula_moiety         'C19 H19 F2 I N4 O'
_chemical_formula_sum            'C19 H19 F2 I N4 O'
_chemical_formula_weight         484.28
_chemical_name_common            iodiconazole
_chemical_name_systematic
;
(2<i>RS</i>)-2-(2,4-Difluorophenyl)-1-[(4-iodobenzyl)(methyl)amino]-
3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-2-ol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.895(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.398(14)
_cell_length_b                   5.812(2)
_cell_length_c                   21.619(9)
_cell_measurement_pressure       1
_cell_measurement_reflns_used    935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.292
_cell_measurement_theta_min      2.369
_cell_volume                     3920(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 1997)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1997)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 1997)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8473
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.6805
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.888
_refine_ls_extinction_coef       0.0042(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+1.2617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                3441
_reflns_number_total             3929
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2257.cif
_cod_data_source_block           I
_cod_original_cell_volume        3921(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235784
_cod_database_fobs_code          2235784