Tetraphenylphosphonium Triiodide
Parvez, M.; Wang, M.; Boorman, P. M.; Acta Crystallographica Section C 52 (1996) 377–378; doi:10.1107/S0108270195010456

data_2004498
_publ_section_title
;
 Tetraphenylphosphonium Triiodide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              377
_journal_page_last               378
_journal_paper_doi               10.1107/S0108270195010456
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C24 H20 P1 I3'
_chemical_formula_iupac          'C24 H20 P1 1+, I3 1-'
_chemical_formula_moiety         'C24 H20 P1 1+, I3 1-'
_chemical_formula_sum            'C24 H20 I3 P'
_chemical_formula_weight         720.11
_chemical_name_common            'Tetraphenylphosphonium tri-iodide'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.332(2)
_cell_length_b                   7.690(3)
_cell_length_c                   15.406(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      15.0
_cell_volume                     1222.6(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_publication_material  TEXSAN
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_computing_structure_solution
'SAPI91 (Fan, 1991) in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.20
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.909
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type
'empirical \via \y scans of 3 reflections (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   'psi-scan, 3 reflections, 10\% steps'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       prismatic
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_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
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'H atoms were geometrically idealized (C---H 0.95\%A)'
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0230
_refine_ls_shift/esd_max         0.0180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0220
_reflns_number_observed          1329
_reflns_number_total             2354
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            fg1087.cif
_cod_data_source_block           fg1087
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1222.6(4)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C24 H20 I3P1 '
_cod_database_code               2004498