The subtle tetramorphism of MePh3P+I3–
Chow, Hong; Dean, Philip A. W.; Craig, Donald C.; Lucas, Nigel T.; Scudder, Marcia L.; Dance, Ian G.; New Journal of Chemistry 27 (2003) 704–; doi:10.1039/b208112a

data_7050445
_publ_section_title
;
 The subtle tetramorphism of MePh3P+I3--
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              704
_journal_paper_doi               10.1039/b208112a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C19 H18 P 1+, I3 1-'
_chemical_formula_sum            'C19 H18 I3 P'
_chemical_formula_weight         658.0
_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_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                87.50(3)
_cell_angle_beta                 75.27(3)
_cell_angle_gamma                69.40(3)
_cell_formula_units_Z            4
_cell_length_a                   11.957(7)
_cell_length_b                   12.089(8)
_cell_length_c                   16.199(9)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2117(2)
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6113
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    4.455
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.06
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.14
_refine_diff_density_min         -1.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.62
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2998
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                2998
_reflns_number_total             5866
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b208112a.txt
_cod_data_source_block           DID276
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-09
;
_cod_database_code               7050445