Triphenyl(3,4,5-triiodophenyl)methane
Reddy, C. Malla; Nangia, Ashwini; Jetti, Ram K. R.; Boese, Roland; Acta Crystallographica Section C 60 (2004) o331–o333; doi:10.1107/S0108270104006146

data_2014026
_publ_section_title
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 Triphenyl(3,4,5-triiodophenyl)methane
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o331
_journal_page_last               o333
_journal_paper_doi               10.1107/S0108270104006146
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C25 H17 I3'
_chemical_formula_moiety         'C25 H17 I3'
_chemical_formula_sum            'C25 H17 I3'
_chemical_formula_weight         698.09
_chemical_melting_point          483
_chemical_name_common            3,4,5-Triiodotetraphenylmethane
_chemical_name_systematic        Triphenyl(3,4,5-triiodophenyl)methane
_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
_cell_angle_alpha                108.031(6)
_cell_angle_beta                 95.774(6)
_cell_angle_gamma                111.805(6)
_cell_formula_units_Z            4
_cell_length_a                   11.567(4)
_cell_length_b                   12.833(4)
_cell_length_c                   17.572(6)
_cell_measurement_reflns_used    6227
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.171
_cell_measurement_theta_min      2.509
_cell_volume                     2233.1(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27474
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.207
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.737
_refine_diff_density_min         -2.969
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1061P)^2^+8.9076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                8116
_reflns_number_total             10771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1609.cif
_cod_data_source_block           I
_cod_depositor_comments
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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_original_cell_volume        2233.0(13)
_cod_database_code               2014026
_cod_database_fobs_code          2014026