Supramolecular Soft-Soft Interactions of Diiodo(tert-butyl)(isopropyl)phosphonium Cations with μ~2~- to μ~5~-Bridging Iodide Anions. Formation of Chains, Helices, and Columnar Structures
Volkmar Stenzel; Jörg Jeske; Wolf-Walther du Mont; Peter G. Jones; Inorganic Chemistry 36 (1997) 443–448; doi:10.1021/ic9603058

data_4323298
_publ_contact_author
;
      Jones, Peter G.
      Institut f\"ur Analytische und Anorganische Chemie
      Technische Universit\"at Braunschweig
      Postfach 3329
      38023 Braunschweig
      Germany
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_publ_contact_author_email       P.Jones@tu-bs.de
_publ_contact_author_fax         '049 531 391-5387'
_publ_contact_author_phone       '049 531 391-5382'
_publ_section_title
;
 Supramolecular Soft-Soft Interactions of
 Diiodo(tert-butyl)(isopropyl)phosphonium Cations with \m~2~- to
 \m~5~-Bridging Iodide Anions. Formation of Chains, Helices, and Columnar
 Structures
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              443
_journal_page_last               448
_journal_paper_doi               10.1021/ic9603058
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C7 H16 I3 P'
_chemical_formula_weight         511.87
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   13.413(3)
_cell_length_b                   14.693(3)
_cell_length_c                   14.240(3)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     2806.4(10)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4
_computing_data_reduction        REDU4
_computing_molecular_graphics    'SIEMENS XP'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'STOE STADI-4'
_diffrn_measurement_method       Omega-Scans
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2807
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.04
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.753
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.142
_exptl_absorpt_correction_type   Psi-Scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_description       'cut tablet'
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       0.00056(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    'rigid methyls, other riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2339
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.127
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_obs          0.0646
_refine_ls_shift/esd_max         -0.034
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+78.6520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2005
_refine_ls_wR_factor_obs         0.1798
_reflns_number_observed          1969
_reflns_number_total             2349
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9603058_1.cif
_cod_data_source_block           blast
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+78.6520P] where P=(Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.0886P)^2^+78.6520P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4323298