#------------------------------------------------------------------------------
#$Date: 2016-02-04 08:01:47 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175762 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/37/4513760.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_4513760
loop_
_publ_author_name
'Lin, Fei'
'Wang, Xingbao'
'Pan, Yupeng'
'Wang, Meiyan'
'Liu, Bo'
'Luo, Yi'
'Cui, Dongmei'
_publ_section_title
;
 Nature of the Entire Range of Rare Earth Metal-Based Cationic Catalysts
 for Highly Active and Syndioselective Styrene Polymerization
;
_journal_issue                   1
_journal_name_full               'ACS Catalysis'
_journal_page_first              176
_journal_paper_doi               10.1021/acscatal.5b02334
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C36 H44 Gd N O Si2'
_chemical_formula_weight         720.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.2710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5847(12)
_cell_length_b                   9.9933(7)
_cell_length_c                   21.0068(15)
_cell_measurement_temperature    273(2)
_cell_volume                     3425.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19690
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  0.7502
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.045
_refine_diff_density_rms         '0.088 ===========END============='
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0340
_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/[σ²(Fo²)+(0.0384P)²+4.2942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                4445
_reflns_number_total             6036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs5b02334_si_002.cif
_cod_data_source_block           complex9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4513759--4513762.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4513760
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Gd1 Gd 0.288262(12) 1.00241(2) 0.344678(9) 0.02703(8) Uani 1 1 d .
N1 N 0.2467(2) 1.1190(4) 0.23569(17) 0.0362(9) Uani 1 1 d .
O1 O 0.32725(19) 0.8541(3) 0.43644(14) 0.0382(8) Uani 1 1 d .
Si1 Si 0.50087(8) 0.91560(13) 0.31367(7) 0.0393(3) Uani 1 1 d .
Si2 Si 0.15558(8) 0.73408(13) 0.24004(6) 0.0353(3) Uani 1 1 d .
C1 C 0.1794(3) 1.2028(5) 0.3413(2) 0.0344(11) Uani 1 1 d .
C2 C 0.1498(3) 1.1140(4) 0.3849(2) 0.0323(10) Uani 1 1 d .
C3 C 0.2062(3) 1.1122(4) 0.4454(2) 0.0309(10) Uani 1 1 d .
C4 C 0.2699(3) 1.2075(4) 0.4395(2) 0.0314(10) Uani 1 1 d .
C5 C 0.2517(3) 1.2638(4) 0.3758(2) 0.0350(11) Uani 1 1 d .
C6 C 0.3050(3) 1.3622(5) 0.3574(2) 0.0409(12) Uani 1 1 d .
H6 H 0.2949 1.3986 0.3161 0.049 Uiso 1 1 calc R
C7 C 0.3717(3) 1.4026(5) 0.4017(3) 0.0483(13) Uani 1 1 d .
H7 H 0.4066 1.4672 0.3900 0.058 Uiso 1 1 calc R
C8 C 0.3882(3) 1.3481(5) 0.4646(3) 0.0475(13) Uani 1 1 d .
H8 H 0.4334 1.3785 0.4937 0.057 Uiso 1 1 calc R
C9 C 0.3391(3) 1.2514(5) 0.4837(2) 0.0396(12) Uani 1 1 d .
H9 H 0.3511 1.2153 0.5251 0.048 Uiso 1 1 calc R
C10 C 0.1887(3) 1.0368(5) 0.4979(2) 0.0360(11) Uani 1 1 d .
H10 H 0.2245 1.0379 0.5373 0.043 Uiso 1 1 calc R
C11 C 0.1188(3) 0.9622(5) 0.4904(2) 0.0427(12) Uani 1 1 d .
H11 H 0.1070 0.9124 0.5250 0.051 Uiso 1 1 calc R
C12 C 0.0641(3) 0.9601(5) 0.4304(3) 0.0436(13) Uani 1 1 d .
H12 H 0.0169 0.9082 0.4263 0.052 Uiso 1 1 calc R
C13 C 0.0788(3) 1.0321(5) 0.3783(2) 0.0386(12) Uani 1 1 d .
H13 H 0.0426 1.0276 0.3391 0.046 Uiso 1 1 calc R
C14 C 0.1371(3) 1.2392(5) 0.2735(2) 0.0424(12) Uani 1 1 d .
H14A H 0.0828 1.1998 0.2661 0.051 Uiso 1 1 calc R
H14B H 0.1304 1.3356 0.2712 0.051 Uiso 1 1 calc R
C15 C 0.1799(3) 1.1961(4) 0.2201(2) 0.0367(11) Uani 1 1 d .
C16 C 0.1510(4) 1.2331(5) 0.1567(2) 0.0516(14) Uani 1 1 d .
H16 H 0.1043 1.2859 0.1468 0.062 Uiso 1 1 calc R
C17 C 0.1911(4) 1.1920(5) 0.1087(3) 0.0618(17) Uani 1 1 d .
H17 H 0.1711 1.2144 0.0658 0.074 Uiso 1 1 calc R
C18 C 0.2615(4) 1.1172(5) 0.1245(3) 0.0588(16) Uani 1 1 d .
H18 H 0.2909 1.0906 0.0929 0.071 Uiso 1 1 calc R
C19 C 0.2870(3) 1.0831(5) 0.1876(2) 0.0477(13) Uani 1 1 d .
H19 H 0.3346 1.0325 0.1983 0.057 Uiso 1 1 calc R
C20 C 0.4316(3) 1.0388(5) 0.3408(2) 0.0389(12) Uani 1 1 d .
H20A H 0.4336 1.1174 0.3140 0.047 Uiso 1 1 calc R
H20B H 0.4572 1.0642 0.3843 0.047 Uiso 1 1 calc R
C21 C 0.6118(3) 0.9680(6) 0.3278(3) 0.0625(17) Uani 1 1 d .
H21A H 0.6177 1.0467 0.3028 0.094 Uiso 1 1 calc R
H21B H 0.6444 0.8970 0.3149 0.094 Uiso 1 1 calc R
H21C H 0.6298 0.9870 0.3729 0.094 Uiso 1 1 calc R
C22 C 0.4740(3) 0.8792(6) 0.2254(3) 0.0575(15) Uani 1 1 d .
H22A H 0.4205 0.8395 0.2160 0.086 Uiso 1 1 calc R
H22B H 0.5135 0.8184 0.2133 0.086 Uiso 1 1 calc R
H22C H 0.4742 0.9609 0.2014 0.086 Uiso 1 1 calc R
C23 C 0.4960(3) 0.7514(5) 0.3563(3) 0.0564(14) Uani 1 1 d .
H23A H 0.5072 0.7656 0.4023 0.085 Uiso 1 1 calc R
H23B H 0.5360 0.6912 0.3445 0.085 Uiso 1 1 calc R
H23C H 0.4423 0.7135 0.3440 0.085 Uiso 1 1 calc R
C24 C 0.2541(3) 0.8022(5) 0.2807(2) 0.0353(11) Uani 1 1 d .
H24A H 0.2866 0.8088 0.2467 0.042 Uiso 1 1 calc R
H24B H 0.2785 0.7302 0.3086 0.042 Uiso 1 1 calc R
C25 C 0.0861(3) 0.8681(5) 0.1995(3) 0.0538(14) Uani 1 1 d .
H25A H 0.0748 0.9312 0.2313 0.081 Uiso 1 1 calc R
H25B H 0.0357 0.8287 0.1781 0.081 Uiso 1 1 calc R
H25C H 0.1120 0.9134 0.1682 0.081 Uiso 1 1 calc R
C26 C 0.1041(3) 0.6477(5) 0.3009(2) 0.0492(13) Uani 1 1 d .
H26A H 0.1413 0.5842 0.3247 0.074 Uiso 1 1 calc R
H26B H 0.0562 0.6019 0.2791 0.074 Uiso 1 1 calc R
H26C H 0.0885 0.7126 0.3301 0.074 Uiso 1 1 calc R
C27 C 0.1661(3) 0.6078(6) 0.1757(3) 0.0574(15) Uani 1 1 d .
H27A H 0.1910 0.6493 0.1428 0.086 Uiso 1 1 calc R
H27B H 0.1128 0.5747 0.1567 0.086 Uiso 1 1 calc R
H27C H 0.1997 0.5348 0.1946 0.086 Uiso 1 1 calc R
C28 C 0.3906(3) 0.8722(5) 0.4931(2) 0.0510(14) Uani 1 1 d .
H28A H 0.3791 0.9500 0.5177 0.061 Uiso 1 1 calc R
H28B H 0.4438 0.8837 0.4807 0.061 Uiso 1 1 calc R
C29 C 0.3888(4) 0.7461(7) 0.5325(3) 0.0688(18) Uani 1 1 d .
H29A H 0.4240 0.6777 0.5194 0.083 Uiso 1 1 calc R
H29B H 0.4055 0.7637 0.5783 0.083 Uiso 1 1 calc R
C30 C 0.3006(4) 0.7057(6) 0.5168(3) 0.0660(17) Uani 1 1 d .
H30A H 0.2679 0.7560 0.5425 0.079 Uiso 1 1 calc R
H30B H 0.2942 0.6109 0.5244 0.079 Uiso 1 1 calc R
C31 C 0.2765(3) 0.7385(5) 0.4462(3) 0.0499(13) Uani 1 1 d .
H31A H 0.2875 0.6637 0.4196 0.060 Uiso 1 1 calc R
H31B H 0.2187 0.7608 0.4356 0.060 Uiso 1 1 calc R
C33 C 1.0266(4) 0.6118(7) 0.5028(3) 0.0729(19) Uiso 1 1 d .
C35 C 0.8966(5) 0.5665(9) 0.5533(4) 0.095(2) Uiso 1 1 d .
C36 C 0.9492(9) 0.5175(15) 0.5246(7) 0.159(5) Uiso 1 1 d .
C32 C 1.0862(12) 0.588(2) 0.4750(9) 0.270(9) Uiso 1 1 d .
C34 C 0.9761(8) 0.6631(14) 0.5321(6) 0.175(5) 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
C24 Gd1 C20 103.86(15) . .
C24 Gd1 O1 86.49(13) . .
C20 Gd1 O1 89.66(14) . .
C24 Gd1 N1 83.13(13) . .
C20 Gd1 N1 90.63(15) . .
O1 Gd1 N1 169.38(11) . .
C24 Gd1 C1 120.76(14) . .
C20 Gd1 C1 123.11(15) . .
O1 Gd1 C1 123.96(12) . .
N1 Gd1 C1 64.13(12) . .
C24 Gd1 C5 150.02(15) . .
C20 Gd1 C5 97.10(14) . .
O1 Gd1 C5 115.14(12) . .
N1 Gd1 C5 75.35(13) . .
C1 Gd1 C5 30.06(13) . .
C24 Gd1 C2 111.80(14) . .
C20 Gd1 C2 144.04(14) . .
O1 Gd1 C2 96.88(12) . .
N1 Gd1 C2 89.09(12) . .
C1 Gd1 C2 29.88(13) . .
C5 Gd1 C2 48.28(13) . .
C24 Gd1 C4 156.77(14) . .
C20 Gd1 C4 98.09(14) . .
O1 Gd1 C4 86.10(12) . .
N1 Gd1 C4 104.36(12) . .
C1 Gd1 C4 48.86(13) . .
C5 Gd1 C4 29.04(12) . .
C2 Gd1 C4 47.56(13) . .
C24 Gd1 C3 128.20(14) . .
C20 Gd1 C3 123.66(14) . .
O1 Gd1 C3 75.33(11) . .
N1 Gd1 C3 113.07(12) . .
C1 Gd1 C3 48.95(13) . .
C5 Gd1 C3 47.93(12) . .
C2 Gd1 C3 28.94(12) . .
C4 Gd1 C3 28.64(12) . .
C15 N1 C19 117.8(4) . .
C15 N1 Gd1 124.1(3) . .
C19 N1 Gd1 117.2(3) . .
C28 O1 C31 109.5(4) . .
C28 O1 Gd1 128.8(3) . .
C31 O1 Gd1 121.0(3) . .
C20 Si1 C22 112.8(2) . .
C20 Si1 C23 110.7(2) . .
C22 Si1 C23 106.3(3) . .
C20 Si1 C21 114.2(2) . .
C22 Si1 C21 105.3(3) . .
C23 Si1 C21 106.9(3) . .
C24 Si2 C26 109.3(2) . .
C24 Si2 C25 111.8(2) . .
C26 Si2 C25 108.8(2) . .
C24 Si2 C27 113.3(2) . .
C26 Si2 C27 107.1(3) . .
C25 Si2 C27 106.4(3) . .
C5 C1 C2 107.2(4) . .
C5 C1 C14 125.6(4) . .
C2 C1 C14 126.8(4) . .
C5 C1 Gd1 78.7(2) . .
C2 C1 Gd1 79.9(2) . .
C14 C1 Gd1 113.5(3) . .
C13 C2 C1 132.2(4) . .
C13 C2 C3 118.4(4) . .
C1 C2 C3 109.4(4) . .
C13 C2 Gd1 116.7(3) . .
C1 C2 Gd1 70.2(2) . .
C3 C2 Gd1 79.8(2) . .
C10 C3 C2 120.4(4) . .
C10 C3 C4 132.6(4) . .
C2 C3 C4 106.6(4) . .
C10 C3 Gd1 123.6(3) . .
C2 C3 Gd1 71.2(2) . .
C4 C3 Gd1 75.1(2) . .
C9 C4 C5 120.2(4) . .
C9 C4 C3 132.0(4) . .
C5 C4 C3 107.7(4) . .
C9 C4 Gd1 119.8(3) . .
C5 C4 Gd1 70.6(2) . .
C3 C4 Gd1 76.2(2) . .
C6 C5 C1 131.8(4) . .
C6 C5 C4 119.2(4) . .
C1 C5 C4 109.0(4) . .
C6 C5 Gd1 114.4(3) . .
C1 C5 Gd1 71.2(2) . .
C4 C5 Gd1 80.3(2) . .
C7 C6 C5 119.0(5) . .
C6 C7 C8 121.3(5) . .
C9 C8 C7 121.4(5) . .
C8 C9 C4 118.9(5) . .
C11 C10 C3 119.6(4) . .
C10 C11 C12 120.4(5) . .
C13 C12 C11 121.8(5) . .
C12 C13 C2 119.2(4) . .
C15 C14 C1 115.8(4) . .
N1 C15 C16 121.2(5) . .
N1 C15 C14 117.7(4) . .
C16 C15 C14 121.1(5) . .
C17 C16 C15 120.0(5) . .
C16 C17 C18 119.2(5) . .
C19 C18 C17 118.3(5) . .
N1 C19 C18 123.4(5) . .
Si1 C20 Gd1 125.5(2) . .
Si2 C24 Gd1 131.8(2) . .
O1 C28 C29 105.2(4) . .
C30 C29 C28 102.6(4) . .
C29 C30 C31 103.6(5) . .
O1 C31 C30 104.6(4) . .
C34 C33 C32 165.6(14) . .
C34 C33 C36 143.2(10) . 3_766
C32 C33 C36 51.1(10) . 3_766
C34 C33 C36 59.3(8) . .
C32 C33 C36 134.9(13) . .
C36 C33 C36 83.9(9) 3_766 .
C36 C35 C32 45.3(9) . 3_766
C36 C35 C34 58.0(8) . .
C32 C35 C34 103.4(9) 3_766 .
C32 C36 C35 87.5(15) 3_766 .
C32 C36 C33 54.0(12) 3_766 3_766
C35 C36 C33 141.6(13) . 3_766
C32 C36 C34 165.5(18) 3_766 .
C35 C36 C34 78.0(11) . .
C33 C36 C34 140.4(13) 3_766 .
C32 C36 C33 150.1(17) 3_766 .
C35 C36 C33 122.3(12) . .
C33 C36 C33 96.1(9) 3_766 .
C34 C36 C33 44.3(7) . .
C36 C32 C33 74.9(15) 3_766 .
C36 C32 C35 47.1(11) 3_766 3_766
C33 C32 C35 122.0(16) . 3_766
C33 C34 C36 76.4(10) . .
C33 C34 C35 120.3(11) . .
C36 C34 C35 43.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 C24 2.420(4) .
Gd1 C20 2.421(5) .
Gd1 O1 2.426(3) .
Gd1 N1 2.552(4) .
Gd1 C1 2.689(4) .
Gd1 C5 2.786(4) .
Gd1 C2 2.814(4) .
Gd1 C4 2.911(4) .
Gd1 C3 2.926(4) .
N1 C15 1.341(6) .
N1 C19 1.355(6) .
O1 C28 1.452(5) .
O1 C31 1.465(6) .
Si1 C20 1.842(5) .
Si1 C22 1.865(5) .
Si1 C23 1.878(5) .
Si1 C21 1.885(5) .
Si2 C24 1.835(4) .
Si2 C26 1.870(5) .
Si2 C25 1.871(5) .
Si2 C27 1.880(5) .
C1 C5 1.423(6) .
C1 C2 1.424(6) .
C1 C14 1.514(6) .
C2 C13 1.421(6) .
C2 C3 1.438(6) .
C3 C10 1.407(6) .
C3 C4 1.444(6) .
C4 C9 1.411(6) .
C4 C5 1.433(6) .
C5 C6 1.420(6) .
C6 C7 1.373(7) .
C7 C8 1.409(7) .
C8 C9 1.370(7) .
C10 C11 1.363(7) .
C11 C12 1.416(7) .
C12 C13 1.368(7) .
C14 C15 1.494(6) .
C15 C16 1.383(6) .
C16 C17 1.368(8) .
C17 C18 1.376(8) .
C18 C19 1.361(7) .
C28 C29 1.510(7) .
C29 C30 1.496(8) .
C30 C31 1.501(7) .
C33 C34 1.235(13) .
C33 C32 1.26(2) .
C33 C36 1.498(15) 3_766
C33 C36 1.719(15) .
C35 C36 1.245(14) .
C35 C32 1.70(2) 3_766
C35 C34 1.754(16) .
C36 C32 1.21(2) 3_766
C36 C33 1.498(15) 3_766
C36 C34 1.521(16) .
C32 C36 1.21(2) 3_766
C32 C35 1.70(2) 3_766
