Iododurene
Hamdouni, Noudjoud; Brihi, Ouarda; Medjroubi, Mohamed Larbi; Meinnel, Jean; Boudjada, Ali; Acta Crystallographica Section E 68 (2012) o3391–; doi:10.1107/S1600536812046557

data_2237035
_publ_section_title
;
 Iododurene
;
_journal_coeditor_code           SU2521
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3391
_journal_paper_doi               10.1107/S1600536812046557
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H13 I'
_chemical_formula_moiety         'C10 H13 I'
_chemical_formula_structural     'C10 H13 I'
_chemical_formula_sum            'C10 H13 I'
_chemical_formula_weight         260.11
_chemical_name_common
;
Iododurene
;
_chemical_name_systematic
;
1-Iodo-2,3,5,6-tetramethylbenzene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5099(3)
_cell_length_b                   11.8839(5)
_cell_length_c                   15.1704(6)
_cell_measurement_reflns_used    8232
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.68
_cell_volume                     993.34(8)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2003)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics
'CAMERON (Watkin <i>et al.</i>, 1996) and DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26027
_diffrn_reflns_theta_full        27.497
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.683
_exptl_absorpt_coefficient_mu    3.162
_exptl_absorpt_correction_T_max  0.193
_exptl_absorpt_correction_T_min  0.140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             503.986
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.71
_refine_ls_abs_structure_details 'Flack (1983), 925 Friedal pairs'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_coef       0.082(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0371
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc W = [weight]*[1-(deltaF/6*sigmaF)^2^]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0446
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                2036
_reflns_number_total             2271
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            su2521.cif
_cod_data_source_block           I
_cod_database_code               2237035
_cod_database_fobs_code          2237035