The structural characterisation of Ph3PSe(Ph)I. The first charge transfer (CT) complex of a tertiary phosphine containing a pseudohalogen
Boyle, Philip D.; Godfrey, Stephen M.; McAuliffe, Charles A.; Pritchard, Robin G.; Sheffield, Joanne M.; Chemical Communications  (1999) 2159–; doi:10.1039/a906039a

data_7110666
_publ_section_title
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 The structural characterisation of Ph3PSe(Ph)I. The first charge transfer
 (CT) complex of a tertiary phosphine containing a pseudohalogen
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_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2159
_journal_paper_doi               10.1039/a906039a
_journal_year                    1999
_chemical_formula_sum            'C25 H22 Cl2 I P Se'
_chemical_formula_weight         630.16
_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           SHELXL-97
_cell_angle_alpha                91.773(16)
_cell_angle_beta                 93.314(11)
_cell_angle_gamma                95.349(14)
_cell_formula_units_Z            2
_cell_length_a                   9.2713(11)
_cell_length_b                   10.329(3)
_cell_length_c                   13.245(2)
_cell_measurement_temperature    203(2)
_cell_volume                     1259.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0108
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4714
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.5208
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+1.5026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                3865
_reflns_number_total             4411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            906039asup1.cif
_cod_data_source_block           p
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_database_code               7110666