1,3,5-Triiodo-2,4,6-trimethylbenzene at 293K
Boudjada, Ali; Hernandez, Olivier; Meinnel, Jean; Mani, Mohammed; Paulus, Werner; Acta Crystallographica Section C 57 (2001) 1106–1108; doi:10.1107/S0108270101010113

data_2012171
_publ_section_title
;
 1,3,5-Triiodo-2,4,6-trimethylbenzene at 293K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1106
_journal_page_last               1108
_journal_paper_doi               10.1107/S0108270101010113
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C9 H9 I3'
_chemical_formula_sum            'C9 H9 I3'
_chemical_formula_weight         497.88
_chemical_name_common            TIM
_chemical_name_systematic
;
1,3,5-triiodo-2,4,6-trimethylbenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                60.1766(6)
_cell_angle_beta                 66.7586(7)
_cell_angle_gamma                85.3542(7)
_cell_formula_units_Z            2
_cell_length_a                   8.04860(10)
_cell_length_b                   9.61050(10)
_cell_length_c                   9.62040(10)
_cell_measurement_reflns_used    6527
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      1.00
_cell_volume                     586.973(13)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce, 1999)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement
'CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1999)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .069
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31221
_diffrn_reflns_theta_max         40.25
_diffrn_reflns_theta_min         1.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.94
_exptl_absorpt_correction_T_max  .577
_exptl_absorpt_correction_T_min  .365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'from symmetry-related measurements (SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.818
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .16
_refine_diff_density_max         1.29
_refine_diff_density_min         -1.26
_refine_ls_extinction_coef       77(3)
_refine_ls_extinction_method     'Eq. 22 (Larson, 1970)'
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         3123
_refine_ls_number_restraints     30
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters (Carruthers & Watkin, 1979)
 3.59    -1.92     4.50    -0.767     1.48
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .030
_reflns_number_gt                3123
_reflns_number_total             6822
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            av1075.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

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 
;
_cod_original_cell_volume        586.97(2)
_cod_database_code               2012171