#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/76/7007669.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007669
loop_
_publ_author_name
'Barnes, Nicholas A.'
'Godfrey, Stephen M.'
'Halton, Ruth T. A.'
'Mushtaq, Imrana'
'Pritchard, Robin G.'
_publ_section_title
;
 The reaction of tertiary phosphines with (Ph2Se2I2)2--the influence of
 steric and electronic effects.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4795
_journal_page_last               4804
_journal_paper_doi               10.1039/b608453b
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H26 I1 P1 Se1'
_chemical_formula_structural     'C27 H26 I1 P1 SE1'
_chemical_formula_sum            'C27 H26 I P Se'
_chemical_formula_weight         587.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-05-01T23:47:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.78(2)
_cell_angle_beta                 103.11(2)
_cell_angle_gamma                112.67(2)
_cell_formula_units_Z            2
_cell_length_a                   9.523(2)
_cell_length_b                   11.1159(10)
_cell_length_c                   13.429(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      11.6
_cell_measurement_wavelength     0.71073
_cell_volume                     1243.7(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.112197
_diffrn_orient_matrix_UB_12      -0.52107E-1
_diffrn_orient_matrix_UB_13      -0.46293E-1
_diffrn_orient_matrix_UB_21      0.03576
_diffrn_orient_matrix_UB_22      -0.54992E-1
_diffrn_orient_matrix_UB_23      -0.43675E-1
_diffrn_orient_matrix_UB_31      -0.18445E-1
_diffrn_orient_matrix_UB_32      -0.65501E-1
_diffrn_orient_matrix_UB_33      0.46029E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5165
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.827
_exptl_absorpt_correction_T_max  0.6017
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was 4
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0377P)²+0.5162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                3517
_reflns_number_total             4373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608453b.txt
_cod_data_source_block           rgp29b
_cod_original_cell_volume        1243.6(3)
_cod_database_code               7007669
_exptl_absorpt_factor_mur        0.564
_exptl_absorpt_correction_t_ave  0.5204
_diffrn_standards_decay_corr_max 1.031
_diffrn_standards_decay_corr_min 0.991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.11855(2) 0.244781(18) 0.259395(15) 0.03886(5) Uani 1 1 d . . .
P1 P 0.58134(7) 0.71554(6) 0.22471(5) 0.02231(15) Uani 1 1 d . . .
Se1 Se 0.40892(3) 0.51859(2) 0.24405(2) 0.02664(6) Uani 1 1 d . . .
C1 C 0.5679(3) 0.4669(2) 0.31797(19) 0.0259(6) Uani 1 1 d . . .
C2 C 0.6414(3) 0.5172(2) 0.4245(2) 0.0305(7) Uani 1 1 d . . .
C3 C 0.7549(3) 0.4781(3) 0.4748(2) 0.0380(8) Uani 1 1 d . . .
C4 C 0.7945(3) 0.3906(3) 0.4180(2) 0.0415(8) Uani 1 1 d . . .
C5 C 0.7214(3) 0.3409(3) 0.3119(2) 0.0366(7) Uani 1 1 d . . .
C6 C 0.6078(3) 0.3795(2) 0.2608(2) 0.0314(7) Uani 1 1 d . . .
C7 C 0.4541(3) 0.7562(2) 0.12670(18) 0.0236(6) Uani 1 1 d . . .
C8 C 0.3591(3) 0.6619(2) 0.0334(2) 0.0285(6) Uani 1 1 d . . .
C9 C 0.2617(3) 0.6929(3) -0.0418(2) 0.0307(7) Uani 1 1 d . . .
C10 C 0.2580(3) 0.8156(3) -0.0246(2) 0.0316(7) Uani 1 1 d . . .
C11 C 0.3490(3) 0.9108(2) 0.0677(2) 0.0286(6) Uani 1 1 d . . .
C12 C 0.4491(3) 0.8806(2) 0.14392(19) 0.0255(6) Uani 1 1 d . . .
C13 C 0.3407(4) 1.0437(3) 0.0863(3) 0.0489(9) Uani 1 1 d . . .
C14 C 0.6701(3) 0.8450(2) 0.34320(19) 0.0242(6) Uani 1 1 d . . .
C15 C 0.6033(3) 0.8332(2) 0.4255(2) 0.0280(6) Uani 1 1 d . . .
C16 C 0.6706(3) 0.9337(2) 0.5164(2) 0.0327(7) Uani 1 1 d . . .
C17 C 0.8050(3) 1.0455(3) 0.5221(2) 0.0409(8) Uani 1 1 d . . .
C18 C 0.8711(3) 1.0604(3) 0.4401(2) 0.0411(8) Uani 1 1 d . . .
C19 C 0.8048(3) 0.9596(2) 0.3504(2) 0.0314(7) Uani 1 1 d . . .
C20 C 0.6010(4) 0.9202(3) 0.6066(2) 0.0497(9) Uani 1 1 d . . .
C21 C 0.7396(3) 0.7040(2) 0.17832(19) 0.0229(6) Uani 1 1 d . . .
C22 C 0.7488(3) 0.7186(2) 0.0783(2) 0.0308(7) Uani 1 1 d . . .
C23 C 0.8726(3) 0.7078(3) 0.0464(2) 0.0386(8) Uani 1 1 d . . .
C24 C 0.9838(3) 0.6806(3) 0.1132(2) 0.0370(7) Uani 1 1 d . . .
C25 C 0.9777(3) 0.6655(2) 0.2134(2) 0.0302(7) Uani 1 1 d . . .
C26 C 0.8560(3) 0.6797(2) 0.24570(19) 0.0249(6) Uani 1 1 d . . .
C27 C 1.0972(3) 0.6330(3) 0.2834(3) 0.0448(8) Uani 1 1 d . . .
H2 H 0.614(3) 0.575(2) 0.4642(18) 0.019(6) Uiso 1 1 d . . .
H3 H 0.805(3) 0.520(3) 0.546(2) 0.039(8) Uiso 1 1 d . . .
H4 H 0.872(3) 0.367(3) 0.452(2) 0.046(9) Uiso 1 1 d . . .
H5 H 0.748(3) 0.274(3) 0.274(2) 0.036(8) Uiso 1 1 d . . .
H6 H 0.556(3) 0.346(2) 0.181(2) 0.037(8) Uiso 1 1 d . . .
H8 H 0.362(3) 0.585(3) 0.020(2) 0.038(8) Uiso 1 1 d . . .
H9 H 0.200(3) 0.631(3) -0.098(2) 0.040(8) Uiso 1 1 d . . .
H10 H 0.205(3) 0.837(2) -0.0698(18) 0.020(6) Uiso 1 1 d . . .
H12 H 0.513(3) 0.940(2) 0.2091(18) 0.020(6) Uiso 1 1 d . . .
H13A H 0.419(6) 1.113(5) 0.072(4) 0.14(2) Uiso 1 1 d . . .
H13B H 0.328(5) 1.066(4) 0.142(3) 0.097(15) Uiso 1 1 d . . .
H13C H 0.246(6) 1.036(5) 0.044(4) 0.135(19) Uiso 1 1 d . . .
H15 H 0.511(2) 0.755(2) 0.4176(16) 0.009(5) Uiso 1 1 d . . .
H17 H 0.850(3) 1.107(3) 0.582(2) 0.048(9) Uiso 1 1 d . . .
H18 H 0.959(4) 1.130(3) 0.445(2) 0.057(10) Uiso 1 1 d . . .
H19 H 0.851(2) 0.960(2) 0.2981(17) 0.014(6) Uiso 1 1 d . . .
H20A H 0.488(5) 0.885(5) 0.585(4) 0.127(18) Uiso 1 1 d . . .
H20B H 0.593(4) 0.850(4) 0.632(3) 0.088(13) Uiso 1 1 d . . .
H20C H 0.650(5) 1.001(4) 0.649(3) 0.115(16) Uiso 1 1 d . . .
H22 H 0.670(3) 0.737(2) 0.0343(19) 0.024(7) Uiso 1 1 d . . .
H23 H 0.877(3) 0.718(2) -0.026(2) 0.029(7) Uiso 1 1 d . . .
H24 H 1.058(3) 0.673(3) 0.088(2) 0.038(8) Uiso 1 1 d . . .
H26 H 0.850(2) 0.670(2) 0.3110(17) 0.011(6) Uiso 1 1 d . . .
H27A H 1.195(4) 0.693(3) 0.288(3) 0.064(10) Uiso 1 1 d . . .
H27B H 1.085(4) 0.550(3) 0.253(3) 0.065(11) Uiso 1 1 d . . .
H27C H 1.089(4) 0.634(4) 0.348(3) 0.078(12) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -4 0
5 -1 -5
5 -1 -5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 P1 C21 107.86(11) . . ?
C14 P1 C7 110.16(12) . . ?
C21 P1 C7 109.76(12) . . ?
C14 P1 Se1 113.05(9) . . ?
C21 P1 Se1 113.83(8) . . ?
C7 P1 Se1 102.06(8) . . ?
C1 Se1 P1 96.57(7) . . ?
C2 C1 C6 120.9(2) . . ?
C2 C1 Se1 120.9(2) . . ?
C6 C1 Se1 118.18(18) . . ?
C1 C2 C3 119.4(3) . . ?
C4 C3 C2 119.8(2) . . ?
C5 C4 C3 120.7(3) . . ?
C4 C5 C6 119.9(3) . . ?
C5 C6 C1 119.4(2) . . ?
C8 C7 C12 119.9(2) . . ?
C8 C7 P1 119.42(19) . . ?
C12 C7 P1 120.72(17) . . ?
C9 C8 C7 119.4(2) . . ?
C10 C9 C8 120.4(2) . . ?
C9 C10 C11 121.6(2) . . ?
C10 C11 C12 118.4(2) . . ?
C10 C11 C13 121.0(2) . . ?
C12 C11 C13 120.7(2) . . ?
C7 C12 C11 120.3(2) . . ?
C15 C14 C19 120.2(2) . . ?
C15 C14 P1 120.90(16) . . ?
C19 C14 P1 118.9(2) . . ?
C16 C15 C14 120.9(2) . . ?
C17 C16 C15 117.7(3) . . ?
C17 C16 C20 121.1(2) . . ?
C15 C16 C20 121.2(2) . . ?
C16 C17 C18 122.2(2) . . ?
C19 C18 C17 119.8(2) . . ?
C18 C19 C14 119.2(3) . . ?
C22 C21 C26 119.7(2) . . ?
C22 C21 P1 121.9(2) . . ?
C26 C21 P1 118.38(19) . . ?
C23 C22 C21 119.4(3) . . ?
C24 C23 C22 119.8(3) . . ?
C23 C24 C25 122.0(3) . . ?
C26 C25 C24 117.9(3) . . ?
C26 C25 C27 121.1(3) . . ?
C24 C25 C27 121.0(3) . . ?
C25 C26 C21 121.1(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C14 1.797(2) . ?
P1 C21 1.797(3) . ?
P1 C7 1.801(2) . ?
P1 Se1 2.2612(8) . ?
Se1 C1 1.931(3) . ?
C1 C2 1.380(3) . ?
C1 C6 1.385(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.383(5) . ?
C4 C5 1.374(4) . ?
C5 C6 1.384(4) . ?
C7 C8 1.390(3) . ?
C7 C12 1.396(4) . ?
C8 C9 1.379(4) . ?
C9 C10 1.371(4) . ?
C10 C11 1.379(3) . ?
C11 C12 1.398(4) . ?
C11 C13 1.505(4) . ?
C14 C15 1.390(4) . ?
C14 C19 1.390(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.377(4) . ?
C16 C20 1.502(4) . ?
C17 C18 1.382(5) . ?
C18 C19 1.377(4) . ?
C21 C22 1.391(4) . ?
C21 C26 1.398(3) . ?
C22 C23 1.384(4) . ?
C23 C24 1.378(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.382(4) . ?
C25 C27 1.490(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21144235
