Diiododurene: four centrosymmetric molecules in general positions
Britton, Doyle; Gleason, William B.; Acta Crystallographica Section C 59 (2003) o439–o442; doi:10.1107/S0108270103012769

data_2013412
_publ_section_title
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 Diiododurene: four centrosymmetric molecules in general positions
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o439
_journal_page_last               o442
_journal_paper_doi               10.1107/S0108270103012769
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C10 H12 I2'
_chemical_formula_moiety         'C10 H12 I2'
_chemical_formula_sum            'C10 H12 I2'
_chemical_formula_weight         386.00
_chemical_melting_point          410.5(5)
_chemical_name_common            diiododurene
_chemical_name_systematic
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1,4-Diiodo-2,3,5,6-tetramethylbenzene
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_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_creation_method           'SHELXTL plus manual additions'
_cell_angle_alpha                86.600(10)
_cell_angle_beta                 86.930(10)
_cell_angle_gamma                75.570(10)
_cell_formula_units_Z            8
_cell_length_a                   8.152(2)
_cell_length_b                   15.622(4)
_cell_length_c                   18.080(5)
_cell_measurement_reflns_used    3385
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.58
_cell_volume                     2224.1(10)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Siemens SMART area-detector
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_diffrn_measurement_method       \w
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26644
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.605
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(SADABS; Sheldrick, 1996; Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.99
_refine_ls_extinction_coef       0.00038(4)
_refine_ls_extinction_expression
;
 Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         10118
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.024P)^2^+1.06P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.06
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                7650
_reflns_number_total             10118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1213.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '410-411' was changed to '410.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '410-411' was changed to '410.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2013412
_cod_database_fobs_code          2013412