#------------------------------------------------------------------------------
#$Date: 2018-08-16 02:26:01 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209759 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/35/7113589.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_7113589
loop_
_publ_author_name
'Burford, Neil'
'Ragogna, Paul J.'
'McDonald, Robert'
'Ferguson, Michael J.'
_publ_section_title
;
 Homoatomic P →  P coordination: A versatile synthetic approach to
 polyphosphorus dications
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   16
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2066
_journal_page_last               2067
_journal_paper_doi               10.1039/b304984a
_journal_year                    2003
_chemical_formula_moiety         'C53 H46 Cl2 F6 O6 P4 S2'
_chemical_formula_sum            'C53 H46 Cl2 F6 O6 P4 S2'
_chemical_formula_weight         1151.80
_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                119.8007(16)
_cell_angle_beta                 95.7002(17)
_cell_angle_gamma                104.2389(18)
_cell_formula_units_Z            1
_cell_length_a                   9.3972(8)
_cell_length_b                   12.8629(12)
_cell_length_c                   13.6679(12)
_cell_measurement_reflns_used    2998
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.317
_cell_measurement_theta_min      2.318
_cell_volume                     1340.5(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω 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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6741
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9334
_exptl_absorpt_correction_T_min  0.8386
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0850P)²+1.4865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                4092
_reflns_number_total             5392
_reflns_threshold_expression     I>2σ(I)
_cod_duplicate_entry             7103836
_cod_data_source_file            b304984a.txt
_cod_data_source_block           dal0222
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113589
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
P1 P 0.01394(9) -0.14836(7) 0.03821(7) 0.0199(2) Uani 1 1 d .
P2 P -0.10408(9) -0.07998(7) 0.17896(7) 0.0234(2) Uani 1 1 d .
C1 C 0.0686(3) -0.0171(3) 0.0150(3) 0.0216(6) Uani 1 1 d .
H1A H 0.1431 0.0590 0.0866 0.026 Uiso 1 1 calc R
H1B H 0.1190 -0.0412 -0.0495 0.026 Uiso 1 1 calc R
C11 C -0.1165(4) -0.2914(3) -0.0915(3) 0.0229(6) Uani 1 1 d .
C12 C -0.0601(4) -0.3834(3) -0.1682(3) 0.0288(7) Uani 1 1 d .
H12 H 0.0461 -0.3690 -0.1531 0.035 Uiso 1 1 calc R
C13 C -0.1609(4) -0.4960(3) -0.2667(3) 0.0353(8) Uani 1 1 d .
H13 H -0.1235 -0.5588 -0.3189 0.042 Uiso 1 1 calc R
C14 C -0.3158(4) -0.5166(3) -0.2885(3) 0.0391(9) Uani 1 1 d .
H14 H -0.3844 -0.5944 -0.3548 0.047 Uiso 1 1 calc R
C15 C -0.3713(4) -0.4237(3) -0.2135(3) 0.0359(8) Uani 1 1 d .
H15 H -0.4773 -0.4374 -0.2298 0.043 Uiso 1 1 calc R
C16 C -0.2722(4) -0.3117(3) -0.1155(3) 0.0287(7) Uani 1 1 d .
H16 H -0.3101 -0.2485 -0.0644 0.034 Uiso 1 1 calc R
C21 C 0.1798(3) -0.1812(3) 0.0750(3) 0.0220(6) Uani 1 1 d .
C22 C 0.1606(4) -0.2865(3) 0.0847(3) 0.0301(7) Uani 1 1 d .
H22 H 0.0613 -0.3411 0.0696 0.036 Uiso 1 1 calc R
C23 C 0.2867(5) -0.3109(4) 0.1164(4) 0.0412(9) Uani 1 1 d .
H23 H 0.2745 -0.3820 0.1238 0.049 Uiso 1 1 calc R
C24 C 0.4303(5) -0.2318(4) 0.1371(4) 0.0477(10) Uani 1 1 d .
H24 H 0.5168 -0.2495 0.1578 0.057 Uiso 1 1 calc R
C25 C 0.4499(4) -0.1273(4) 0.1283(3) 0.0419(9) Uani 1 1 d .
H25 H 0.5497 -0.0730 0.1437 0.050 Uiso 1 1 calc R
C26 C 0.3256(4) -0.1015(3) 0.0971(3) 0.0292(7) Uani 1 1 d .
H26 H 0.3390 -0.0296 0.0907 0.035 Uiso 1 1 calc R
C31 C 0.0586(4) 0.0634(3) 0.2849(3) 0.0241(7) Uani 1 1 d .
C32 C 0.1976(4) 0.0646(3) 0.3322(3) 0.0304(7) Uani 1 1 d .
H32 H 0.2116 -0.0133 0.3132 0.037 Uiso 1 1 calc R
C33 C 0.3155(4) 0.1793(4) 0.4070(3) 0.0395(9) Uani 1 1 d .
H33 H 0.4101 0.1797 0.4394 0.047 Uiso 1 1 calc R
C34 C 0.2961(4) 0.2930(3) 0.4347(3) 0.0403(9) Uani 1 1 d .
H34 H 0.3776 0.3713 0.4853 0.048 Uiso 1 1 calc R
C35 C 0.1587(4) 0.2928(3) 0.3889(3) 0.0353(8) Uani 1 1 d .
H35 H 0.1453 0.3712 0.4089 0.042 Uiso 1 1 calc R
C36 C 0.0402(4) 0.1792(3) 0.3139(3) 0.0288(7) Uani 1 1 d .
H36 H -0.0540 0.1797 0.2820 0.035 Uiso 1 1 calc R
C41 C -0.1143(4) -0.1918(3) 0.2257(3) 0.0271(7) Uani 1 1 d .
C42 C -0.2036(4) -0.3202(3) 0.1484(3) 0.0321(8) Uani 1 1 d .
H42 H -0.2498 -0.3497 0.0700 0.039 Uiso 1 1 calc R
C43 C -0.2258(4) -0.4048(3) 0.1847(3) 0.0376(9) Uani 1 1 d .
H43 H -0.2841 -0.4923 0.1308 0.045 Uiso 1 1 calc R
C44 C -0.1627(5) -0.3617(4) 0.2998(4) 0.0458(10) Uani 1 1 d .
H44 H -0.1793 -0.4193 0.3251 0.055 Uiso 1 1 calc R
C45 C -0.0763(6) -0.2357(4) 0.3773(4) 0.0547(12) Uani 1 1 d .
H45 H -0.0330 -0.2063 0.4562 0.066 Uiso 1 1 calc R
C46 C -0.0519(5) -0.1505(3) 0.3404(3) 0.0428(10) Uani 1 1 d .
H46 H 0.0081 -0.0634 0.3946 0.051 Uiso 1 1 calc R
S S -0.64362(10) -0.23752(8) -0.19977(8) 0.0295(2) Uani 1 1 d .
F1 F -0.8579(3) -0.3891(2) -0.3977(2) 0.0655(8) Uani 1 1 d .
F2 F -0.6898(4) -0.2400(3) -0.3940(2) 0.0688(8) Uani 1 1 d .
F3 F -0.6361(3) -0.4007(2) -0.4122(2) 0.0642(8) Uani 1 1 d .
O1 O -0.4826(3) -0.1818(2) -0.1766(3) 0.0450(7) Uani 1 1 d .
O2 O -0.6898(3) -0.3392(3) -0.1804(3) 0.0458(7) Uani 1 1 d .
O3 O -0.7253(3) -0.1495(2) -0.1593(2) 0.0391(6) Uani 1 1 d .
C2 C -0.7093(5) -0.3195(4) -0.3582(3) 0.0421(9) Uani 1 1 d .
Cl1S Cl 0.6333(4) 0.1102(3) 0.5586(2) 0.1570(11) Uani 1 1 d .
C1S C 0.5671(14) -0.0126(12) 0.4433(11) 0.082(3) Uiso 0.50 1 d P
H1SA H 0.6362 -0.0626 0.4298 0.098 Uiso 0.50 1 calc PR
H1SB H 0.5550 0.0041 0.3802 0.098 Uiso 0.50 1 calc PR
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C21 P1 C11 108.42(14) . .
C21 P1 C1 110.08(14) . .
C11 P1 C1 110.99(14) . .
C21 P1 P2 114.27(10) . .
C11 P1 P2 109.46(11) . .
C1 P1 P2 103.59(10) . .
C41 P2 C31 105.98(15) . .
C41 P2 P1 102.55(11) . .
C31 P2 P1 95.03(10) . .
C1 C1 P1 112.6(3) 2 .
C16 C11 C12 120.0(3) . .
C16 C11 P1 120.8(2) . .
C12 C11 P1 119.2(2) . .
C13 C12 C11 119.5(3) . .
C14 C13 C12 120.1(3) . .
C13 C14 C15 120.3(3) . .
C16 C15 C14 120.0(3) . .
C15 C16 C11 120.1(3) . .
C26 C21 C22 120.0(3) . .
C26 C21 P1 121.1(2) . .
C22 C21 P1 118.9(2) . .
C23 C22 C21 119.7(3) . .
C24 C23 C22 119.7(4) . .
C23 C24 C25 120.9(4) . .
C26 C25 C24 120.1(3) . .
C25 C26 C21 119.6(3) . .
C32 C31 C36 119.1(3) . .
C32 C31 P2 125.3(2) . .
C36 C31 P2 115.5(2) . .
C33 C32 C31 120.1(3) . .
C34 C33 C32 120.3(3) . .
C35 C34 C33 120.0(3) . .
C34 C35 C36 120.3(3) . .
C35 C36 C31 120.2(3) . .
C46 C41 C42 118.3(3) . .
C46 C41 P2 121.7(3) . .
C42 C41 P2 119.4(3) . .
C43 C42 C41 120.8(3) . .
C44 C43 C42 119.9(3) . .
C45 C44 C43 120.0(3) . .
C44 C45 C46 120.1(4) . .
C41 C46 C45 120.7(3) . .
O1 S O2 114.77(17) . .
O1 S O3 115.80(16) . .
O2 S O3 115.06(16) . .
O1 S C2 103.12(18) . .
O2 S C2 102.90(18) . .
O3 S C2 102.49(17) . .
F2 C2 F1 107.0(4) . .
F2 C2 F3 107.7(3) . .
F1 C2 F3 106.4(3) . .
F2 C2 S 112.6(3) . .
F1 C2 S 111.5(3) . .
F3 C2 S 111.3(3) . .
C1S Cl1S C1S 70.7(7) . 2_656
Cl1S C1S Cl1S 109.3(7) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C21 1.801(3) .
P1 C11 1.802(3) .
P1 C1 1.831(3) .
P1 P2 2.2195(11) .
P2 C41 1.828(3) .
P2 C31 1.831(3) .
C1 C1 1.543(6) 2
C11 C16 1.395(5) .
C11 C12 1.403(4) .
C12 C13 1.394(5) .
C13 C14 1.387(5) .
C14 C15 1.395(5) .
C15 C16 1.383(5) .
C21 C26 1.392(4) .
C21 C22 1.394(4) .
C22 C23 1.381(5) .
C23 C24 1.377(6) .
C24 C25 1.378(6) .
C25 C26 1.375(5) .
C31 C32 1.391(5) .
C31 C36 1.400(4) .
C32 C33 1.386(5) .
C33 C34 1.382(5) .
C34 C35 1.377(5) .
C35 C36 1.382(5) .
C41 C46 1.386(5) .
C41 C42 1.398(5) .
C42 C43 1.387(5) .
C43 C44 1.385(6) .
C44 C45 1.372(5) .
C45 C46 1.399(5) .
S O1 1.432(3) .
S O2 1.435(3) .
S O3 1.438(2) .
S C2 1.824(4) .
F1 C2 1.341(5) .
F2 C2 1.319(5) .
F3 C2 1.341(4) .
Cl1S C1S 1.488(12) .
Cl1S C1S 1.979(12) 2_656
C1S Cl1S 1.979(12) 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C21 P1 P2 C41 -46.50(16) . .
C11 P1 P2 C41 75.30(16) . .
C1 P1 P2 C41 -166.26(15) . .
C21 P1 P2 C31 61.13(15) . .
C11 P1 P2 C31 -177.08(15) . .
C1 P1 P2 C31 -58.64(15) . .
C21 P1 C1 C1 -179.1(3) . 2
C11 P1 C1 C1 60.9(3) . 2
P2 P1 C1 C1 -56.5(3) . 2
C21 P1 C11 C16 155.3(3) . .
C1 P1 C11 C16 -83.7(3) . .
P2 P1 C11 C16 30.0(3) . .
C21 P1 C11 C12 -24.1(3) . .
C1 P1 C11 C12 96.9(3) . .
P2 P1 C11 C12 -149.4(2) . .
C16 C11 C12 C13 -1.5(5) . .
P1 C11 C12 C13 177.9(3) . .
C11 C12 C13 C14 0.1(5) . .
C12 C13 C14 C15 1.3(6) . .
C13 C14 C15 C16 -1.4(6) . .
C14 C15 C16 C11 0.1(5) . .
C12 C11 C16 C15 1.4(5) . .
P1 C11 C16 C15 -178.0(3) . .
C11 P1 C21 C26 129.8(3) . .
C1 P1 C21 C26 8.2(3) . .
P2 P1 C21 C26 -107.8(3) . .
C11 P1 C21 C22 -52.1(3) . .
C1 P1 C21 C22 -173.7(2) . .
P2 P1 C21 C22 70.3(3) . .
C26 C21 C22 C23 0.1(5) . .
P1 C21 C22 C23 -178.0(3) . .
C21 C22 C23 C24 -0.6(6) . .
C22 C23 C24 C25 0.9(6) . .
C23 C24 C25 C26 -0.7(6) . .
C24 C25 C26 C21 0.2(6) . .
C22 C21 C26 C25 0.1(5) . .
P1 C21 C26 C25 178.2(3) . .
C41 P2 C31 C32 40.6(3) . .
P1 P2 C31 C32 -64.0(3) . .
C41 P2 C31 C36 -142.9(2) . .
P1 P2 C31 C36 112.5(2) . .
C36 C31 C32 C33 0.1(5) . .
P2 C31 C32 C33 176.4(3) . .
C31 C32 C33 C34 -0.3(6) . .
C32 C33 C34 C35 0.7(6) . .
C33 C34 C35 C36 -0.8(6) . .
C34 C35 C36 C31 0.6(5) . .
C32 C31 C36 C35 -0.2(5) . .
P2 C31 C36 C35 -177.0(3) . .
C31 P2 C41 C46 23.3(3) . .
P1 P2 C41 C46 122.4(3) . .
C31 P2 C41 C42 -165.2(3) . .
P1 P2 C41 C42 -66.1(3) . .
C46 C41 C42 C43 -1.8(5) . .
P2 C41 C42 C43 -173.6(3) . .
C41 C42 C43 C44 2.0(6) . .
C42 C43 C44 C45 -1.1(7) . .
C43 C44 C45 C46 0.1(7) . .
C42 C41 C46 C45 0.8(6) . .
P2 C41 C46 C45 172.4(3) . .
C44 C45 C46 C41 0.0(7) . .
O1 S C2 F2 -66.1(3) . .
O2 S C2 F2 174.2(3) . .
O3 S C2 F2 54.5(3) . .
O1 S C2 F1 173.6(3) . .
O2 S C2 F1 53.9(3) . .
O3 S C2 F1 -65.8(3) . .
O1 S C2 F3 54.9(3) . .
O2 S C2 F3 -64.7(3) . .
O3 S C2 F3 175.5(3) . .
C1S Cl1S C1S Cl1S 0.0 2_656 2_656
