#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:32:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179900 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/96/7019682.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_7019682
loop_
_publ_author_name
'Roters, Steffi'
'Appelt, Christian'
'Westenberg, Hauke'
'Hepp, Alexander'
'Slootweg, J. Chris'
'Lammertsma, Koop'
'Uhl, Werner'
_publ_section_title
;
 Dimeric aluminum-phosphorus compounds as masked frustrated Lewis pairs
 for small molecule activation.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9033
_journal_page_last               9045
_journal_paper_doi               10.1039/c2dt30080j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C42 H72 Al2 P2'
_chemical_formula_weight         692.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.44900(10)
_cell_length_b                   15.3975(2)
_cell_length_c                   13.6643(2)
_cell_measurement_reflns_used    5940
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      71.3725
_cell_measurement_theta_min      4.429
_cell_volume                     2109.78(5)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1898
_diffrn_reflns_av_sigmaI/netI    0.1057
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10998
_diffrn_reflns_theta_full        61.48
_diffrn_reflns_theta_max         61.48
_diffrn_reflns_theta_min         4.43
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.8629
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0837P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                2673
_reflns_number_total             3099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30080j.txt
_cod_data_source_block           sad1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7019682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.39669(5) 0.01488(3) 0.35145(4) 0.0154(2) Uani 1 1 d .
C1 C 0.3349(2) 0.03367(13) 0.21274(15) 0.0191(5) Uani 1 1 d .
C11 C 0.2249(2) 0.08884(13) 0.17441(16) 0.0230(5) Uani 1 1 d .
C111 C 0.1635(2) 0.14184(17) 0.24227(18) 0.0348(6) Uani 1 1 d .
H11A H 0.1016 0.1827 0.2016 0.042 Uiso 1 1 calc R
H11B H 0.2323 0.1725 0.2916 0.042 Uiso 1 1 calc R
H11C H 0.1175 0.1040 0.2769 0.042 Uiso 1 1 calc R
C12 C 0.1662(2) 0.09414(14) 0.07002(17) 0.0257(5) Uani 1 1 d .
H12 H 0.0906 0.1315 0.0450 0.031 Uiso 1 1 calc R
C13 C 0.2131(2) 0.04727(14) 0.00042(17) 0.0243(5) Uani 1 1 d .
C131 C 0.1430(2) 0.05066(17) -0.11150(17) 0.0327(6) Uani 1 1 d .
H13A H 0.0992 -0.0038 -0.1328 0.039 Uiso 1 1 calc R
H13B H 0.2068 0.0615 -0.1487 0.039 Uiso 1 1 calc R
H13C H 0.0781 0.0965 -0.1246 0.039 Uiso 1 1 calc R
C14 C 0.3246(2) -0.00475(13) 0.03919(16) 0.0223(5) Uani 1 1 d .
H14 H 0.3610 -0.0358 -0.0078 0.027 Uiso 1 1 calc R
C15 C 0.3854(2) -0.01377(13) 0.14281(16) 0.0204(5) Uani 1 1 d .
C151 C 0.5001(2) -0.07761(15) 0.17380(17) 0.0262(5) Uani 1 1 d .
H15A H 0.4668 -0.1336 0.1856 0.031 Uiso 1 1 calc R
H15B H 0.5634 -0.0577 0.2351 0.031 Uiso 1 1 calc R
H15C H 0.5428 -0.0820 0.1203 0.031 Uiso 1 1 calc R
C2 C 0.5767(2) 0.00745(12) 0.40067(15) 0.0151(4) Uani 1 1 d .
C21 C 0.6675(2) 0.06646(13) 0.38984(15) 0.0189(5) Uani 1 1 d .
H21 H 0.7557 0.0502 0.4291 0.023 Uiso 1 1 calc R
C22 C 0.6700(2) 0.15180(14) 0.33296(17) 0.0255(5) Uani 1 1 d .
C221 C 0.5367(2) 0.19672(15) 0.2905(2) 0.0351(6) Uani 1 1 d .
H22A H 0.4815 0.1625 0.2361 0.042 Uiso 1 1 calc R
H22B H 0.5506 0.2530 0.2650 0.042 Uiso 1 1 calc R
H22C H 0.4936 0.2031 0.3435 0.042 Uiso 1 1 calc R
C222 C 0.7313(3) 0.13183(18) 0.2465(2) 0.0516(8) Uani 1 1 d .
H22D H 0.6712 0.0960 0.1966 0.062 Uiso 1 1 calc R
H22E H 0.8142 0.1018 0.2732 0.062 Uiso 1 1 calc R
H22F H 0.7469 0.1851 0.2152 0.062 Uiso 1 1 calc R
C223 C 0.7641(3) 0.21286(16) 0.4086(2) 0.0405(7) Uani 1 1 d .
H22G H 0.7782 0.2646 0.3737 0.049 Uiso 1 1 calc R
H22H H 0.8479 0.1843 0.4373 0.049 Uiso 1 1 calc R
H22I H 0.7251 0.2280 0.4621 0.049 Uiso 1 1 calc R
C3 C 0.3357(2) -0.09671(13) 0.35442(16) 0.0206(5) Uani 1 1 d .
H3A H 0.3813 -0.1342 0.3191 0.025 Uiso 1 1 calc R
H3B H 0.3566 -0.1159 0.4240 0.025 Uiso 1 1 calc R
C31 C 0.1855(2) -0.10467(15) 0.3057(2) 0.0328(6) Uani 1 1 d .
H31A H 0.1394 -0.0661 0.3394 0.039 Uiso 1 1 calc R
H31B H 0.1579 -0.1633 0.3122 0.039 Uiso 1 1 calc R
H31C H 0.1647 -0.0895 0.2348 0.039 Uiso 1 1 calc R
Al1 Al 0.33394(5) 0.08801(4) 0.49899(4) 0.0157(2) Uani 1 1 d .
C4 C 0.4034(2) 0.20903(13) 0.52608(18) 0.0269(5) Uani 1 1 d .
H4A H 0.4293 0.2180 0.5985 0.032 Uiso 1 1 calc R
H4B H 0.4827 0.2134 0.5041 0.032 Uiso 1 1 calc R
C41 C 0.3098(3) 0.28367(15) 0.4764(2) 0.0376(6) Uani 1 1 d .
H41A H 0.3008 0.2849 0.4046 0.045 Uiso 1 1 calc R
H41B H 0.3464 0.3378 0.5064 0.045 Uiso 1 1 calc R
H41C H 0.2239 0.2749 0.4873 0.045 Uiso 1 1 calc R
C5 C 0.1401(2) 0.09126(14) 0.48756(17) 0.0224(5) Uani 1 1 d .
H5A H 0.0965 0.1328 0.4367 0.027 Uiso 1 1 calc R
H5B H 0.1012 0.0353 0.4673 0.027 Uiso 1 1 calc R
C51 C 0.1211(3) 0.11659(16) 0.59126(19) 0.0333(6) Uani 1 1 d .
H51A H 0.1460 0.0687 0.6377 0.040 Uiso 1 1 calc R
H51B H 0.0293 0.1311 0.5829 0.040 Uiso 1 1 calc R
H51C H 0.1761 0.1658 0.6180 0.040 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C2 P1 C3 105.24(9) . .
C2 P1 C1 114.67(9) . .
C3 P1 C1 98.39(10) . .
C2 P1 Al1 101.83(6) . .
C3 P1 Al1 103.15(7) . .
C1 P1 Al1 130.49(7) . .
C11 C1 C15 118.71(19) . .
C11 C1 P1 119.36(16) . .
C15 C1 P1 121.52(16) . .
C12 C11 C1 119.8(2) . .
C12 C11 C111 117.34(19) . .
C1 C11 C111 122.85(19) . .
C11 C111 H11A 109.5 . .
C11 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C11 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C11 C12 C13 122.3(2) . .
C11 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C14 C13 C12 117.2(2) . .
C14 C13 C131 121.7(2) . .
C12 C13 C131 121.0(2) . .
C13 C131 H13A 109.5 . .
C13 C131 H13B 109.5 . .
H13A C131 H13B 109.5 . .
C13 C131 H13C 109.5 . .
H13A C131 H13C 109.5 . .
H13B C131 H13C 109.5 . .
C15 C14 C13 122.8(2) . .
C15 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
C14 C15 C1 119.10(19) . .
C14 C15 C151 116.73(19) . .
C1 C15 C151 124.12(19) . .
C15 C151 H15A 109.5 . .
C15 C151 H15B 109.5 . .
H15A C151 H15B 109.5 . .
C15 C151 H15C 109.5 . .
H15A C151 H15C 109.5 . .
H15B C151 H15C 109.5 . .
C21 C2 P1 127.12(16) . .
C21 C2 Al1 110.74(15) . 3_656
P1 C2 Al1 121.56(10) . 3_656
C2 C21 C22 138.21(19) . .
C2 C21 H21 110.9 . .
C22 C21 H21 110.9 . .
C221 C22 C222 109.6(2) . .
C221 C22 C21 116.14(18) . .
C222 C22 C21 106.93(18) . .
C221 C22 C223 108.93(19) . .
C222 C22 C223 108.5(2) . .
C21 C22 C223 106.49(18) . .
C22 C221 H22A 109.5 . .
C22 C221 H22B 109.5 . .
H22A C221 H22B 109.5 . .
C22 C221 H22C 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
C22 C222 H22D 109.5 . .
C22 C222 H22E 109.5 . .
H22D C222 H22E 109.5 . .
C22 C222 H22F 109.5 . .
H22D C222 H22F 109.5 . .
H22E C222 H22F 109.5 . .
C22 C223 H22G 109.5 . .
C22 C223 H22H 109.5 . .
H22G C223 H22H 109.5 . .
C22 C223 H22I 109.5 . .
H22G C223 H22I 109.5 . .
H22H C223 H22I 109.5 . .
C31 C3 P1 112.69(15) . .
C31 C3 H3A 109.1 . .
P1 C3 H3A 109.1 . .
C31 C3 H3B 109.1 . .
P1 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
C3 C31 H31A 109.5 . .
C3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C5 Al1 C4 107.48(9) . .
C5 Al1 C2 109.48(9) . 3_656
C4 Al1 C2 118.19(9) . 3_656
C5 Al1 P1 115.58(7) . .
C4 Al1 P1 113.44(7) . .
C2 Al1 P1 92.42(6) 3_656 .
C41 C4 Al1 117.57(16) . .
C41 C4 H4A 107.9 . .
Al1 C4 H4A 107.9 . .
C41 C4 H4B 107.9 . .
Al1 C4 H4B 107.9 . .
H4A C4 H4B 107.2 . .
C4 C41 H41A 109.5 . .
C4 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C4 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C51 C5 Al1 109.10(16) . .
C51 C5 H5A 109.9 . .
Al1 C5 H5A 109.9 . .
C51 C5 H5B 109.9 . .
Al1 C5 H5B 109.9 . .
H5A C5 H5B 108.3 . .
C5 C51 H51A 109.5 . .
C5 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C5 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C2 1.815(2) .
P1 C3 1.837(2) .
P1 C1 1.845(2) .
P1 Al1 2.5505(7) .
C1 C11 1.407(3) .
C1 C15 1.417(3) .
C11 C12 1.388(3) .
C11 C111 1.507(3) .
C111 H11A 0.9599 .
C111 H11B 0.9599 .
C111 H11C 0.9599 .
C12 C13 1.388(3) .
C12 H12 0.9600 .
C13 C14 1.390(3) .
C13 C131 1.499(3) .
C131 H13A 0.9599 .
C131 H13B 0.9599 .
C131 H13C 0.9599 .
C14 C15 1.386(3) .
C14 H14 0.9600 .
C15 C151 1.516(3) .
C151 H15A 0.9599 .
C151 H15B 0.9599 .
C151 H15C 0.9599 .
C2 C21 1.351(3) .
C2 Al1 2.048(2) 3_656
C21 C22 1.531(3) .
C21 H21 0.9600 .
C22 C221 1.517(3) .
C22 C222 1.525(4) .
C22 C223 1.532(3) .
C221 H22A 0.9599 .
C221 H22B 0.9599 .
C221 H22C 0.9599 .
C222 H22D 0.9599 .
C222 H22E 0.9599 .
C222 H22F 0.9599 .
C223 H22G 0.9599 .
C223 H22H 0.9599 .
C223 H22I 0.9599 .
C3 C31 1.528(3) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C31 H31A 0.9599 .
C31 H31B 0.9599 .
C31 H31C 0.9599 .
Al1 C5 1.988(2) .
Al1 C4 1.996(2) .
Al1 C2 2.048(2) 3_656
C4 C41 1.538(3) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C41 H41A 0.9599 .
C41 H41B 0.9599 .
C41 H41C 0.9599 .
C5 C51 1.536(3) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C51 H51A 0.9599 .
C51 H51B 0.9599 .
C51 H51C 0.9599 .
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
C2 P1 C1 C11 -142.10(16) . .
C3 P1 C1 C11 106.79(17) . .
Al1 P1 C1 C11 -8.6(2) . .
C2 P1 C1 C15 45.4(2) . .
C3 P1 C1 C15 -65.75(19) . .
Al1 P1 C1 C15 178.88(13) . .
C15 C1 C11 C12 1.6(3) . .
P1 C1 C11 C12 -171.17(16) . .
C15 C1 C11 C111 179.8(2) . .
P1 C1 C11 C111 7.1(3) . .
C1 C11 C12 C13 -0.7(3) . .
C111 C11 C12 C13 -179.1(2) . .
C11 C12 C13 C14 -1.3(3) . .
C11 C12 C13 C131 176.6(2) . .
C12 C13 C14 C15 2.7(3) . .
C131 C13 C14 C15 -175.3(2) . .
C13 C14 C15 C1 -1.8(3) . .
C13 C14 C15 C151 175.9(2) . .
C11 C1 C15 C14 -0.3(3) . .
P1 C1 C15 C14 172.25(15) . .
C11 C1 C15 C151 -177.9(2) . .
P1 C1 C15 C151 -5.3(3) . .
C3 P1 C2 C21 161.90(18) . .
C1 P1 C2 C21 54.9(2) . .
Al1 P1 C2 C21 -90.76(18) . .
C3 P1 C2 Al1 -27.67(13) . 3_656
C1 P1 C2 Al1 -134.62(11) . 3_656
Al1 P1 C2 Al1 79.67(10) . 3_656
P1 C2 C21 C22 -6.2(4) . .
Al1 C2 C21 C22 -177.5(2) 3_656 .
C2 C21 C22 C221 15.1(4) . .
C2 C21 C22 C222 -107.6(3) . .
C2 C21 C22 C223 136.6(3) . .
C2 P1 C3 C31 -174.45(15) . .
C1 P1 C3 C31 -55.93(17) . .
Al1 P1 C3 C31 79.18(16) . .
C2 P1 Al1 C5 -170.00(9) . .
C3 P1 Al1 C5 -61.05(10) . .
C1 P1 Al1 C5 52.31(12) . .
C2 P1 Al1 C4 65.22(10) . .
C3 P1 Al1 C4 174.17(10) . .
C1 P1 Al1 C4 -72.47(12) . .
C2 P1 Al1 C2 -57.03(10) . 3_656
C3 P1 Al1 C2 51.92(9) . 3_656
C1 P1 Al1 C2 165.28(10) . 3_656
C5 Al1 C4 C41 -34.1(2) . .
C2 Al1 C4 C41 -158.53(17) 3_656 .
P1 Al1 C4 C41 94.93(18) . .
C4 Al1 C5 C51 -65.63(17) . .
C2 Al1 C5 C51 63.91(17) 3_656 .
P1 Al1 C5 C51 166.55(13) . .
