Two Trimethylphenylphosphonium Iodides
Schödel, H.; Näther, C.; Bock, H.; Acta Crystallographica Section C 51 (1995) 1841–1844; doi:10.1107/S0108270194015052

data_2003904
_publ_section_title
;
 Two Trimethylphenylphosphonium Iodides
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1841
_journal_page_last               1844
_journal_paper_doi               10.1107/S0108270194015052
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        ethanol
_chemical_formula_sum            'C9 H14 I P'
_chemical_formula_weight         280.07
_chemical_melting_point          512
_chemical_name_systematic
;
 Trimethylphenyphosphoniumiodide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.699(2)
_cell_length_b                   7.3430(10)
_cell_length_c                   12.748(2)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12.5
_cell_volume                     2312.0(5)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'SHELXTL/PC XP (Sheldrick, 1990)'
_computing_publication_material  'SHELXL93 CIFTAB'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens-Stoe AED-2 four-circle'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0126
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -02
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -012
_diffrn_reflns_number            3422
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    2.855
_exptl_absorpt_correction_T_max  .80
_exptl_absorpt_correction_T_min  .67
_exptl_absorpt_correction_type   'empirical from \y-scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .511
_refine_diff_density_min         -0.468
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .18(3)
_refine_ls_extinction_coef       .00113(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3360
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_obs          .0201
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0231P)^2^ + 0.1730P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         .0507
_refine_ls_wR_factor_obs         .0481
_reflns_number_observed          2787
_reflns_number_total             3360
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1022.cif
_cod_data_source_block           I
_cod_database_code               2003904