2-(2,3,5,6-Tetrafluoro-4-iodoanilino)ethanol
Pierangelo Metrangolo; Franck Meyer; Tullio Pilati; Giuseppe Resnati; Acta Crystallographica Section E 64 (2008) o211–o211; doi:10.1107/S1600536807064197

data_2216972
_publ_section_title
;
 2-(2,3,5,6-Tetrafluoro-4-iodoanilino)ethanol
;
_journal_coeditor_code           CF2167
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o211
_journal_page_last               o211
_journal_paper_doi               10.1107/S1600536807064197
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H6 F4 I N O'
_chemical_formula_moiety         'C8 H6 F4 I N O'
_chemical_formula_sum            'C8 H6 F4 I N O'
_chemical_formula_weight         335.04
_chemical_melting_point          .343E-305
_chemical_name_systematic
;
2-(2,3,5,6-Tetrafluoro-4-iodoanilino)ethanol
;
_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                 96.94(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.327(2)
_cell_length_b                   17.663(3)
_cell_length_c                   8.3044(14)
_cell_measurement_reflns_used    2964
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      29.119
_cell_measurement_theta_min      2.981
_cell_volume                     1940.5(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8054
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         31.30
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    3.333
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular table'
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.647
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+2.2775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                2422
_reflns_number_total             2924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2167.cif
_cod_data_source_block           I
_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:

'_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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216972
_cod_database_fobs_code          2216972