Bis(methyltri-<i>o</i>-tolylphosphonium) octaiodide
Haghjoo, Farhad; Barnes, Nick; Pritchard, Robin; Acta Crystallographica Section C 67 (2011) o219–o221; doi:10.1107/S0108270111019287

data_2018126
_publ_section_title
;
 Bis(methyltri-<i>o</i>-tolylphosphonium) octaiodide
;
_journal_coeditor_code           FA3253
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o219
_journal_page_last               o221
_journal_paper_doi               10.1107/S0108270111019287
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C22 H24 P1 +, I8 2-'
_chemical_formula_moiety         '2(C22 H24 P1 +), I8 2-'
_chemical_formula_sum            'C44 H48 I8 P2'
_chemical_formula_weight         1653.96
_chemical_name_systematic
;
Bis(methyltri-<i>o</i>-tolylphosphonium) octaiodide
;
_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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                62.3640(10)
_cell_angle_beta                 76.4100(10)
_cell_angle_gamma                73.0730(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6680(2)
_cell_length_b                   12.3567(3)
_cell_length_c                   12.8186(4)
_cell_measurement_reflns_used    5850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1288.83(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4776
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav
 (Blessing, 1987)
 (Blessing, 1989)
;
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    4.903
_exptl_absorpt_correction_T_max  0.6398
_exptl_absorpt_correction_T_min  0.5267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.645
_refine_diff_density_min         -2.837
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+33.6613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                3762
_reflns_number_total             4776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3253.cif
_cod_data_source_block           I
_cod_database_code               2018126
_cod_database_fobs_code          2018126