Crystal structure of pentamethylpyrylium triiodide, [(CH~3~)~5~C~5~O] [I~3~]
Guo, S.; Hauptmann, R.; Beyer, C.; Kollmann, T.; Schneider, J. J.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 393–394; doi:

data_8102031
_publ_section_title
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Crystal structure of pentamethylpyrylium triiodide, [(CH~3~)~5~C~5~O]
[I~3~]
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              393
_journal_page_last               394
_journal_volume                  221
_journal_year                    2006
_chemical_formula_iupac          'C10 H15 I3 O'
_chemical_formula_moiety         'C10 H15 O, I3'
_chemical_formula_structural     '[C5O(CH3)5][I3]'
_chemical_formula_sum            'C10 H15 I3 O'
_chemical_formula_weight         531.92
_chemical_name_systematic
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pentamethylpyrylium triiodide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.750(3)
_cell_length_b                   7.2880(15)
_cell_length_c                   15.140(3)
_cell_measurement_reflns_used    1768
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.00
_cell_volume                     1517.2(5)
_computing_cell_refinement       'Stoe Program X-AREA'
_computing_data_collection       'Stoe Program X-AREA'
_computing_data_reduction        'Stoe Program X-AREA'
_computing_molecular_graphics    'Diamond version 2.1e (Brandenburg, 2001)'
_computing_publication_material  'SHELXTL program package'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       omega/phi
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22409
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    6.155
_exptl_absorpt_correction_T_max  0.3521
_exptl_absorpt_correction_T_min  0.1297
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie GmbH Darmstadt 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+5.3193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                1571
_reflns_number_total             1768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1849.cff
_cod_data_source_block           PyI3
_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_database_code               8102031