1-Fluoro-3,3-dimethyl-1,3-dihydro-1λ^3^-benzo[<i>d</i>][1,2]iodoxole
Legault, Claude Y.; Prévost, Julie; Acta Crystallographica Section E 68 (2012) o1238–; doi:10.1107/S1600536812012822

data_2234327
_publ_section_title
;
 1-Fluoro-3,3-dimethyl-1,3-dihydro-1\l^3^-benzo[<i>d</i>][1,2]iodoxole
;
_journal_coeditor_code           LH5436
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1238
_journal_paper_doi               10.1107/S1600536812012822
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H10 F I O'
_chemical_formula_moiety         'C9 H10 F I O'
_chemical_formula_sum            'C9 H10 F I O'
_chemical_formula_weight         280.07
_chemical_name_systematic
;
1-Fluoro-3,3-dimethyl-1,3-dihydro-1\l^3^-benzo[<i>d</i>][1,2]iodoxole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.13(5)
_cell_angle_beta                 79.01(5)
_cell_angle_gamma                78.27(6)
_cell_formula_units_Z            4
_cell_length_a                   7.983(6)
_cell_length_b                   10.188(8)
_cell_length_c                   11.691(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     910.7(11)
_computing_cell_refinement       'DIFRAC (Flack et al., 1992)'
_computing_data_collection       'DIFRAC (Flack et al., 1992)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3408
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.481
_exptl_absorpt_correction_T_max  0.4215
_exptl_absorpt_correction_T_min  0.3365
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(NRCVAX; Gabe et al., 1989]'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.64
_refine_diff_density_min         -1.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.4620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                2833
_reflns_number_total             3408
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5436.cif
_cod_data_source_block           I
_cod_original_cell_volume        910.6(11)
_cod_database_code               2234327
_cod_database_fobs_code          2234327