#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/49/7054968.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_7054968
loop_
_publ_author_name
'Long, Shiyu'
'Wang, Baoli'
'Xie, Hongyan'
'Yao, Changguang'
'Wu, Chunji'
'Cui, Dongmei'
_publ_section_title
;
 Rare-earth metal alkyl complexes bearing an alkoxy N-heterocyclic carbene
 ligand: synthesis, characterization, catalysis for isoprene
 polymerization
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7682
_journal_paper_doi               10.1039/C5NJ00737B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C36 H78 N4 O2 Sc2 Si4'
_chemical_formula_weight         801.3
_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
_audit_update_record
;
2015-06-25 deposited with the CCDC.
2015-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3570(7)
_cell_length_b                   11.8214(7)
_cell_length_c                   19.0167(12)
_cell_measurement_reflns_used    6501
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.0239
_cell_measurement_theta_min      2.2345
_cell_volume                     2447.3(3)
_computing_data_collection       'Bruker SMART'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0177
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13465
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0361
_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)+(0.0550P)²+0.7450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                4261
_reflns_number_total             4811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00737b2.cif
_cod_data_source_block           3a
_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/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7054968--7054972.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7054968
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
Sc1 Sc 0.39277(3) 0.94570(2) 0.035748(15) 0.02481(10) Uani 1 1 d .
N1 N 0.14720(13) 1.06044(12) 0.08326(8) 0.0348(3) Uani 1 1 d .
N2 N 0.75268(12) 0.81133(12) -0.04665(7) 0.0307(3) Uani 1 1 d .
O1 O 0.56596(9) 0.91341(9) 0.02110(6) 0.0278(2) Uani 1 1 d .
Si1 Si 0.23264(5) 0.67561(4) -0.02276(3) 0.04124(15) Uani 1 1 d .
Si2 Si 0.50225(5) 0.98766(5) 0.23046(3) 0.04122(15) Uani 1 1 d .
C1 C 0.26118(16) 0.82591(14) -0.03744(10) 0.0355(4) Uani 1 1 d .
H1A H 0.1815 0.8621 -0.0469 0.043 Uiso 1 1 calc R
H1B H 0.2816 0.8279 -0.0836 0.043 Uiso 1 1 calc R
C2 C 0.44066(17) 0.88980(16) 0.15342(9) 0.0368(4) Uani 1 1 d .
H2A H 0.3669 0.8567 0.1607 0.044 Uiso 1 1 calc R
H2B H 0.4998 0.8289 0.1588 0.044 Uiso 1 1 calc R
C3 C 0.1271(2) 0.60204(19) -0.10447(14) 0.0623(6) Uani 1 1 d .
H3A H 0.0492 0.6400 -0.1185 0.093 Uiso 1 1 calc R
H3B H 0.1157 0.5250 -0.0920 0.093 Uiso 1 1 calc R
H3C H 0.1627 0.6037 -0.1446 0.093 Uiso 1 1 calc R
C4 C 0.1650(2) 0.65402(19) 0.05552(13) 0.0599(6) Uani 1 1 d .
H4A H 0.2229 0.6781 0.1004 0.090 Uiso 1 1 calc R
H4B H 0.1466 0.5753 0.0590 0.090 Uiso 1 1 calc R
H4C H 0.0910 0.6976 0.0472 0.090 Uiso 1 1 calc R
C5 C 0.3798(2) 0.59425(19) -0.00193(19) 0.0758(8) Uani 1 1 d .
H5A H 0.4185 0.6069 -0.0400 0.114 Uiso 1 1 calc R
H5B H 0.3630 0.5150 0.0008 0.114 Uiso 1 1 calc R
H5C H 0.4336 0.6191 0.0442 0.114 Uiso 1 1 calc R
C6 C 0.3767(3) 1.0576(3) 0.26075(15) 0.0829(9) Uani 1 1 d .
H6A H 0.3252 1.1004 0.2208 0.124 Uiso 1 1 calc R
H6B H 0.4121 1.1073 0.3012 0.124 Uiso 1 1 calc R
H6C H 0.3284 1.0009 0.2758 0.124 Uiso 1 1 calc R
C7 C 0.6097(3) 0.9156(2) 0.31110(14) 0.0821(9) Uani 1 1 d .
H7A H 0.5658 0.8591 0.3298 0.123 Uiso 1 1 calc R
H7B H 0.6435 0.9704 0.3487 0.123 Uiso 1 1 calc R
H7C H 0.6749 0.8805 0.2962 0.123 Uiso 1 1 calc R
C8 C 0.5938(2) 1.1047(2) 0.20469(14) 0.0647(6) Uani 1 1 d .
H8A H 0.6655 1.0737 0.1948 0.097 Uiso 1 1 calc R
H8B H 0.6182 1.1578 0.2444 0.097 Uiso 1 1 calc R
H8C H 0.5444 1.1426 0.1617 0.097 Uiso 1 1 calc R
C9 C 0.24468(15) 1.07483(14) 0.05630(9) 0.0313(4) Uani 1 1 d .
C10 C 0.09248(17) 1.16179(16) 0.09058(10) 0.0415(4) Uani 1 1 d .
H10 H 0.0248 1.1721 0.1082 0.050 Uiso 1 1 calc R
C11 C 0.84493(16) 0.75739(16) -0.06764(10) 0.0391(4) Uani 1 1 d .
H11 H 0.8605 0.6801 -0.0661 0.047 Uiso 1 1 calc R
C12 C 0.10496(19) 0.95123(17) 0.10216(12) 0.0478(5) Uani 1 1 d .
H12A H 0.1458 0.8917 0.0840 0.072 Uiso 1 1 calc R
H12B H 0.0179 0.9450 0.0804 0.072 Uiso 1 1 calc R
H12C H 0.1233 0.9451 0.1545 0.072 Uiso 1 1 calc R
C13 C 0.66301(15) 0.75277(14) -0.01763(9) 0.0323(4) Uani 1 1 d .
H13A H 0.6935 0.6776 -0.0019 0.039 Uiso 1 1 calc R
H13B H 0.5870 0.7444 -0.0566 0.039 Uiso 1 1 calc R
C14 C 0.63617(14) 0.81379(13) 0.04653(9) 0.0287(3) Uani 1 1 d .
H14 H 0.5844 0.7634 0.0659 0.034 Uiso 1 1 calc R
C15 C 0.74953(15) 0.84079(14) 0.10995(9) 0.0324(4) Uani 1 1 d .
H15A H 0.7978 0.8977 0.0939 0.039 Uiso 1 1 calc R
H15B H 0.7231 0.8730 0.1499 0.039 Uiso 1 1 calc R
C16 C 0.83109(16) 0.73865(15) 0.13868(9) 0.0380(4) Uani 1 1 d .
H16A H 0.7796 0.6758 0.1443 0.046 Uiso 1 1 calc R
H16B H 0.8725 0.7170 0.1026 0.046 Uiso 1 1 calc R
C17 C 0.92686(18) 0.75962(19) 0.21150(10) 0.0477(5) Uani 1 1 d .
H17A H 0.8856 0.7750 0.2487 0.057 Uiso 1 1 calc R
H17B H 0.9743 0.8262 0.2072 0.057 Uiso 1 1 calc R
C18 C 1.0139(2) 0.6602(2) 0.23622(12) 0.0669(7) Uani 1 1 d .
H18A H 0.9681 0.5951 0.2436 0.100 Uiso 1 1 calc R
H18B H 1.0742 0.6789 0.2814 0.100 Uiso 1 1 calc R
H18C H 1.0541 0.6437 0.1993 0.100 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'
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'
Sc Sc 0.2519 0.3716 '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 Sc1 O1 73.87(5) . 3_675
O1 Sc1 C1 106.74(6) . .
O1 Sc1 C1 112.83(5) 3_675 .
O1 Sc1 C2 96.24(6) . .
O1 Sc1 C2 135.77(6) 3_675 .
C1 Sc1 C2 111.30(7) . .
O1 Sc1 C9 150.42(5) . .
O1 Sc1 C9 81.29(5) 3_675 .
C1 Sc1 C9 97.47(6) . .
C2 Sc1 C9 90.40(6) . .
O1 Sc1 Sc1 37.05(3) . 3_675
O1 Sc1 Sc1 36.82(3) 3_675 3_675
C1 Sc1 Sc1 115.02(5) . 3_675
C2 Sc1 Sc1 121.14(5) . 3_675
C9 Sc1 Sc1 116.59(4) . 3_675
C9 N1 C10 111.72(15) . .
C9 N1 C12 124.44(15) . .
C10 N1 C12 123.84(15) . .
C9 N2 C11 111.76(14) 3_675 .
C9 N2 C13 124.30(14) 3_675 .
C11 N2 C13 123.93(14) . .
C14 O1 Sc1 124.01(9) . .
C14 O1 Sc1 129.86(9) . 3_675
Sc1 O1 Sc1 106.13(5) . 3_675
C1 Si1 C5 110.06(10) . .
C1 Si1 C4 112.39(10) . .
C5 Si1 C4 107.76(13) . .
C1 Si1 C3 114.75(10) . .
C5 Si1 C3 104.93(12) . .
C4 Si1 C3 106.47(11) . .
C2 Si2 C7 112.18(11) . .
C2 Si2 C6 111.81(10) . .
C7 Si2 C6 108.94(15) . .
C2 Si2 C8 111.62(10) . .
C7 Si2 C8 105.60(13) . .
C6 Si2 C8 106.33(13) . .
Si1 C1 Sc1 129.23(9) . .
Si2 C2 Sc1 122.49(9) . .
N1 C9 N2 103.11(14) . 3_675
N1 C9 Sc1 132.16(12) . .
N2 C9 Sc1 124.60(11) 3_675 .
C11 C10 N1 107.00(15) 3_675 .
C10 C11 N2 106.41(16) 3_675 .
N2 C13 C14 113.47(13) . .
O1 C14 C13 109.86(13) . .
O1 C14 C15 111.06(13) . .
C13 C14 C15 114.60(13) . .
C16 C15 C14 114.02(14) . .
C17 C16 C15 113.69(16) . .
C16 C17 C18 112.90(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 O1 2.0986(11) .
Sc1 O1 2.1097(11) 3_675
Sc1 C1 2.2340(17) .
Sc1 C2 2.2464(17) .
Sc1 C9 2.3846(17) .
Sc1 Sc1 3.3638(6) 3_675
N1 C9 1.357(2) .
N1 C10 1.375(2) .
N1 C12 1.458(2) .
N2 C9 1.360(2) 3_675
N2 C11 1.379(2) .
N2 C13 1.463(2) .
O1 C14 1.4272(18) .
O1 Sc1 2.1097(11) 3_675
Si1 C1 1.8416(17) .
Si1 C5 1.871(2) .
Si1 C4 1.877(2) .
Si1 C3 1.883(2) .
Si2 C2 1.8413(19) .
Si2 C7 1.871(2) .
Si2 C6 1.876(2) .
Si2 C8 1.878(2) .
C9 N2 1.360(2) 3_675
C10 C11 1.336(3) 3_675
C11 C10 1.336(3) 3_675
C13 C14 1.521(2) .
C14 C15 1.526(2) .
C15 C16 1.525(2) .
C16 C17 1.518(3) .
C17 C18 1.521(3) .
