#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:06:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178691 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/02/4080231.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_4080231
loop_
_publ_author_name
'Roitershtein, Dmitrii M.'
'Vinogradov, Alexander A.'
'Vinogradov, Alexei A.'
'Lyssenko, Konstantin A.'
'Nelyubina, Yulia V.'
'Anan’ev, Ivan V.'
'Nifant’ev, Ilya E.'
'Yakovlev, Vladimir A.'
'Kostitsyna, Natalya N.'
_publ_section_title
;
 Di- and Triphenylacetates of Lanthanum and Neodymium. Synthesis,
 Structural Diversity, and Application in Diene Polymerization
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1272
_journal_paper_doi               10.1021/om301020r
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C48 H50 Al2 O4'
_chemical_formula_sum            'C48 H50 Al2 O4'
_chemical_formula_weight         744.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3405(7)
_cell_length_b                   14.8579(7)
_cell_length_c                   17.7921(8)
_cell_measurement_reflns_used    854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     4055.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega 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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40456
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0577P)²+2.0802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                3908
_reflns_number_total             5395
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om301020r_si_001.cif
_cod_data_source_block           comp_14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4080231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Al1 Al -0.00518(3) 0.98583(3) 0.11960(2) 0.01555(11) Uani 1 1 d .
O1 O 0.04218(7) 0.90869(7) 0.05176(6) 0.0212(2) Uani 1 1 d .
O2 O 0.01672(7) 0.90682(7) -0.07062(6) 0.0210(2) Uani 1 1 d .
C1 C 0.04006(9) 0.86927(10) -0.01057(9) 0.0168(3) Uani 1 1 d .
C2 C 0.07497(10) 0.77246(10) -0.01641(8) 0.0168(3) Uani 1 1 d .
C4 C -0.12455(11) 0.94559(12) 0.13770(10) 0.0261(4) Uani 1 1 d .
H4A H -0.1231 0.8953 0.1742 0.031 Uiso 1 1 calc R
H4B H -0.1575 0.9955 0.1611 0.031 Uiso 1 1 calc R
C5 C -0.17390(11) 0.91442(12) 0.06710(10) 0.0268(4) Uani 1 1 d .
H5A H -0.2355 0.9053 0.0795 0.040 Uiso 1 1 calc R
H5B H -0.1488 0.8577 0.0490 0.040 Uiso 1 1 calc R
H5C H -0.1688 0.9604 0.0278 0.040 Uiso 1 1 calc R
C6 C 0.08389(12) 1.00652(12) 0.19607(10) 0.0289(4) Uani 1 1 d .
H6A H 0.1161 1.0617 0.1820 0.035 Uiso 1 1 calc R
H6B H 0.0537 1.0192 0.2441 0.035 Uiso 1 1 calc R
C7 C 0.14943(17) 0.93398(17) 0.21043(16) 0.0639(8) Uani 1 1 d .
H7A H 0.1886 0.9527 0.2510 0.096 Uiso 1 1 calc R
H7B H 0.1834 0.9232 0.1647 0.096 Uiso 1 1 calc R
H7C H 0.1192 0.8785 0.2250 0.096 Uiso 1 1 calc R
C11 C 0.16169(11) 0.79014(11) -0.05882(9) 0.0227(3) Uani 1 1 d .
C12 C 0.17623(13) 0.76060(15) -0.13136(10) 0.0342(4) Uani 1 1 d .
H12A H 0.1348 0.7230 -0.1557 0.041 Uiso 1 1 calc R
C13 C 0.25238(14) 0.78645(18) -0.16876(11) 0.0499(7) Uani 1 1 d .
H13A H 0.2629 0.7654 -0.2184 0.060 Uiso 1 1 calc R
C14 C 0.31217(13) 0.84193(19) -0.13463(13) 0.0527(7) Uani 1 1 d .
H14A H 0.3625 0.8609 -0.1613 0.063 Uiso 1 1 calc R
C15 C 0.29910(12) 0.86984(15) -0.06208(14) 0.0432(5) Uani 1 1 d .
H15A H 0.3413 0.9066 -0.0379 0.052 Uiso 1 1 calc R
C16 C 0.22413(11) 0.84431(12) -0.02405(11) 0.0297(4) Uani 1 1 d .
H16A H 0.2152 0.8639 0.0262 0.036 Uiso 1 1 calc R
C21 C 0.01249(11) 0.70977(10) -0.05934(8) 0.0195(3) Uani 1 1 d .
C22 C 0.03522(13) 0.61878(11) -0.06438(10) 0.0295(4) Uani 1 1 d .
H22A H 0.0877 0.5985 -0.0417 0.035 Uiso 1 1 calc R
C23 C -0.01741(15) 0.55778(12) -0.10176(11) 0.0381(5) Uani 1 1 d .
H23A H -0.0005 0.4964 -0.1048 0.046 Uiso 1 1 calc R
C24 C -0.09443(14) 0.58561(12) -0.13468(11) 0.0349(4) Uani 1 1 d .
H24A H -0.1303 0.5438 -0.1607 0.042 Uiso 1 1 calc R
C25 C -0.11866(13) 0.67504(12) -0.12935(10) 0.0303(4) Uani 1 1 d .
H25A H -0.1718 0.6947 -0.1514 0.036 Uiso 1 1 calc R
C26 C -0.06561(11) 0.73646(11) -0.09188(9) 0.0231(3) Uani 1 1 d .
H26A H -0.0832 0.7976 -0.0885 0.028 Uiso 1 1 calc R
C31 C 0.09030(10) 0.73135(10) 0.06162(8) 0.0176(3) Uani 1 1 d .
C32 C 0.16730(11) 0.68621(11) 0.07933(9) 0.0223(3) Uani 1 1 d .
H32A H 0.2134 0.6840 0.0437 0.027 Uiso 1 1 calc R
C33 C 0.17703(12) 0.64448(11) 0.14872(10) 0.0278(4) Uani 1 1 d .
H33A H 0.2295 0.6134 0.1601 0.033 Uiso 1 1 calc R
C34 C 0.11082(12) 0.64792(12) 0.20130(10) 0.0293(4) Uani 1 1 d .
H34A H 0.1178 0.6196 0.2488 0.035 Uiso 1 1 calc R
C35 C 0.03455(12) 0.69274(12) 0.18442(9) 0.0262(4) Uani 1 1 d .
H35A H -0.0107 0.6961 0.2208 0.031 Uiso 1 1 calc R
C36 C 0.02356(11) 0.73294(11) 0.11458(9) 0.0212(3) Uani 1 1 d .
H36A H -0.0300 0.7618 0.1029 0.025 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 0.0033 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'
Al Al 0.0645 0.0514 '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
O1 Al1 O2 105.84(6) . 5_575
O1 Al1 C6 106.41(7) . .
O2 Al1 C6 105.24(7) 5_575 .
O1 Al1 C4 106.94(7) . .
O2 Al1 C4 104.78(7) 5_575 .
C6 Al1 C4 126.11(8) . .
C1 O1 Al1 150.66(11) . .
C1 O2 Al1 145.15(11) . 5_575
O1 C1 O2 123.46(14) . .
O1 C1 C2 119.15(13) . .
O2 C1 C2 117.17(13) . .
C31 C2 C1 111.37(12) . .
C31 C2 C21 107.66(12) . .
C1 C2 C21 112.49(12) . .
C31 C2 C11 112.07(12) . .
C1 C2 C11 99.96(12) . .
C21 C2 C11 113.27(13) . .
C5 C4 Al1 114.77(12) . .
C5 C4 H4A 108.6 . .
Al1 C4 H4A 108.6 . .
C5 C4 H4B 108.6 . .
Al1 C4 H4B 108.6 . .
H4A C4 H4B 107.6 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 Al1 118.42(14) . .
C7 C6 H6A 107.7 . .
Al1 C6 H6A 107.7 . .
C7 C6 H6B 107.7 . .
Al1 C6 H6B 107.7 . .
H6A C6 H6B 107.1 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C12 C11 C16 119.11(17) . .
C12 C11 C2 122.61(16) . .
C16 C11 C2 118.07(15) . .
C11 C12 C13 119.5(2) . .
C11 C12 H12A 120.3 . .
C13 C12 H12A 120.3 . .
C14 C13 C12 120.8(2) . .
C14 C13 H13A 119.6 . .
C12 C13 H13A 119.6 . .
C13 C14 C15 119.99(19) . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C14 C15 C16 119.9(2) . .
C14 C15 H15A 120.1 . .
C16 C15 H15A 120.1 . .
C15 C16 C11 120.69(19) . .
C15 C16 H16A 119.7 . .
C11 C16 H16A 119.7 . .
C26 C21 C22 117.67(15) . .
C26 C21 C2 124.85(14) . .
C22 C21 C2 117.47(14) . .
C23 C22 C21 121.21(17) . .
C23 C22 H22A 119.4 . .
C21 C22 H22A 119.4 . .
C22 C23 C24 120.42(17) . .
C22 C23 H23A 119.8 . .
C24 C23 H23A 119.8 . .
C25 C24 C23 119.22(17) . .
C25 C24 H24A 120.4 . .
C23 C24 H24A 120.4 . .
C24 C25 C26 120.35(17) . .
C24 C25 H25A 119.8 . .
C26 C25 H25A 119.8 . .
C21 C26 C25 121.11(16) . .
C21 C26 H26A 119.4 . .
C25 C26 H26A 119.4 . .
C36 C31 C32 118.58(14) . .
C36 C31 C2 119.53(14) . .
C32 C31 C2 121.71(14) . .
C31 C32 C33 120.43(16) . .
C31 C32 H32A 119.8 . .
C33 C32 H32A 119.8 . .
C34 C33 C32 120.40(16) . .
C34 C33 H33A 119.8 . .
C32 C33 H33A 119.8 . .
C33 C34 C35 119.59(16) . .
C33 C34 H34A 120.2 . .
C35 C34 H34A 120.2 . .
C34 C35 C36 120.36(17) . .
C34 C35 H35A 119.8 . .
C36 C35 H35A 119.8 . .
C31 C36 C35 120.60(16) . .
C31 C36 H36A 119.7 . .
C35 C36 H36A 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.8161(12) .
Al1 O2 1.8261(12) 5_575
Al1 C6 1.9526(17) .
Al1 C4 1.9531(17) .
O1 C1 1.2546(18) .
O2 C1 1.2573(18) .
O2 Al1 1.8261(12) 5_575
C1 C2 1.538(2) .
C2 C31 1.535(2) .
C2 C21 1.539(2) .
C2 C11 1.552(2) .
C4 C5 1.538(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.496(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C11 C12 1.381(2) .
C11 C16 1.396(3) .
C12 C13 1.398(3) .
C12 H12A 0.9500 .
C13 C14 1.375(4) .
C13 H13A 0.9500 .
C14 C15 1.371(3) .
C14 H14A 0.9500 .
C15 C16 1.387(3) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C21 C26 1.388(2) .
C21 C22 1.399(2) .
C22 C23 1.384(3) .
C22 H22A 0.9500 .
C23 C24 1.382(3) .
C23 H23A 0.9500 .
C24 C25 1.383(3) .
C24 H24A 0.9500 .
C25 C26 1.393(2) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C31 C36 1.392(2) .
C31 C32 1.394(2) .
C32 C33 1.390(2) .
C32 H32A 0.9500 .
C33 C34 1.382(3) .
C33 H33A 0.9500 .
C34 C35 1.379(3) .
C34 H34A 0.9500 .
C35 C36 1.389(2) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
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
O2 Al1 O1 C1 -57.3(2) 5_575
C6 Al1 O1 C1 -168.9(2) .
C4 Al1 O1 C1 54.0(2) .
Al1 O1 C1 O2 40.7(3) .
Al1 O1 C1 C2 -144.78(17) .
Al1 O2 C1 O1 23.9(3) 5_575
Al1 O2 C1 C2 -150.74(14) 5_575
O1 C1 C2 C31 12.07(19) .
O2 C1 C2 C31 -173.06(13) .
O1 C1 C2 C21 133.05(14) .
O2 C1 C2 C21 -52.08(18) .
O1 C1 C2 C11 -106.50(15) .
O2 C1 C2 C11 68.37(16) .
O1 Al1 C4 C5 -40.75(14) .
O2 Al1 C4 C5 71.31(14) 5_575
C6 Al1 C4 C5 -166.75(12) .
O1 Al1 C6 C7 -28.1(2) .
O2 Al1 C6 C7 -140.09(19) 5_575
C4 Al1 C6 C7 98.2(2) .
C31 C2 C11 C12 129.02(16) .
C1 C2 C11 C12 -112.92(17) .
C21 C2 C11 C12 7.0(2) .
C31 C2 C11 C16 -56.33(18) .
C1 C2 C11 C16 61.73(17) .
C21 C2 C11 C16 -178.38(14) .
C16 C11 C12 C13 -0.9(3) .
C2 C11 C12 C13 173.75(16) .
C11 C12 C13 C14 -1.0(3) .
C12 C13 C14 C15 2.5(3) .
C13 C14 C15 C16 -2.0(3) .
C14 C15 C16 C11 0.2(3) .
C12 C11 C16 C15 1.3(3) .
C2 C11 C16 C15 -173.57(15) .
C31 C2 C21 C26 125.10(16) .
C1 C2 C21 C26 2.0(2) .
C11 C2 C21 C26 -110.42(17) .
C31 C2 C21 C22 -53.34(18) .
C1 C2 C21 C22 -176.42(14) .
C11 C2 C21 C22 71.14(18) .
C26 C21 C22 C23 1.2(3) .
C2 C21 C22 C23 179.80(17) .
C21 C22 C23 C24 -0.5(3) .
C22 C23 C24 C25 -0.5(3) .
C23 C24 C25 C26 0.6(3) .
C22 C21 C26 C25 -1.1(3) .
C2 C21 C26 C25 -179.55(15) .
C24 C25 C26 C21 0.2(3) .
C1 C2 C31 C36 52.14(18) .
C21 C2 C31 C36 -71.62(17) .
C11 C2 C31 C36 163.18(14) .
C1 C2 C31 C32 -132.75(15) .
C21 C2 C31 C32 103.48(16) .
C11 C2 C31 C32 -21.7(2) .
C36 C31 C32 C33 -0.5(2) .
C2 C31 C32 C33 -175.67(14) .
C31 C32 C33 C34 -0.6(2) .
C32 C33 C34 C35 0.3(3) .
C33 C34 C35 C36 1.1(3) .
C32 C31 C36 C35 1.9(2) .
C2 C31 C36 C35 177.20(14) .
C34 C35 C36 C31 -2.2(2) .
