Structure of ethyltriphenylphosphonium triiodide, [P(C~2~H~5~)(C~6~H~5~)~3~]I~3~
Bélanger, S.; Beauchamp, A. L.; Acta Crystallographica Section C 49 (1993) 388–391; doi:10.1107/S010827019200920X

data_2002009
_publ_section_title
;
 Structure of ethyltriphenylphosphonium triiodide,
 [P(C~2~H~5~)(C~6~H~5~)~3~]I~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              388
_journal_page_last               391
_journal_paper_doi               10.1107/S010827019200920X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H20 P1 1+,I3 1-'
_chemical_formula_sum            'C20 H20 I3 P'
_chemical_formula_weight         672.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_type_scat_source
; Cromer & Liberman (1970) and for the H atoms,
Stewart, Davidson & Simpson (1965)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.749(3)
_cell_length_b                   12.028(2)
_cell_length_c                   15.652(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     2208.3(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4330
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    34.4
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   'Gaussian integration (10x10x10)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_meas      1.98
_exptl_crystal_description       'Thin plates'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.37
_refine_ls_goodness_of_fit_obs   1.73
_refine_ls_hydrogen_treatment    'Hydrogen positions calculated'
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2181
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)+0.0001F^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          2181
_reflns_number_total             4179
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cd1009.cif
_cod_data_source_block           cd1009_structure_1_of_1
_cod_depositor_comments
;
 Removing the '-1/2+x,1/2-y,-1/2+z' space group operation, adding the
 '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z' space group operations and updating
 the space group information. The _geom_angle_site_symmetry_3 and
 _geom_bond_site_symmetry_2 data items were modified accordingly.

 Antanas Vaitkus,
 2017-11-21

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)+0.0001F^2^' 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)+0.0001F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2208.2(11)
_cod_original_formula_sum        'C20 H20 I3 P1'
_cod_database_code               2002009