#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:25:06 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716225.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_7716225
loop_
_publ_author_name
'You, Shuhao'
'Shi, Wenyu'
'Ouyang, Ruoxue'
'Wang, Yang'
'Shi, Xiaochao'
_publ_section_title
;
 Synthesis of bis(oxazoline)-based rare-earth metal complexes and their
 catalytic performance in the polymerization of isoprene and polar
 ortho-methoxystyrene.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10563
_journal_page_last               10570
_journal_paper_doi               10.1039/d4dt01036a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C29 H51 N2 O3 Si2 Y'
_chemical_formula_sum            'C29 H51 N2 O3 Si2 Y'
_chemical_formula_weight         620.80
_chemical_name_systematic        Ph-BOX-Y
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-07 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.529(3)
_cell_angle_beta                 100.532(3)
_cell_angle_gamma                112.138(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3675(12)
_cell_length_b                   11.7613(12)
_cell_length_c                   14.9863(10)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.388
_cell_measurement_theta_min      2.171
_cell_volume                     1651.3(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55689
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.172
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5978
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²+0.4339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6298
_reflns_number_total             7598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01036a2.cif
_cod_data_source_block           ph-box-y_a
_cod_depositor_comments
'Adding full bibliography for 7716223--7716225.cif.'
_cod_database_code               7716225
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.730
_shelx_estimated_absorpt_t_min   0.673
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00D,H00F), C00I(H00G,H00H), C00M(H00N,H00O), C00O(H00S,H00T), C00T(H00,
 HB), C00W(H2AA,HG), C010(H01A,H01B), C011(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00J(H00J), C00L(H00M), C00Q(H00X), C00R(H00Y)
2.c Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C00K(H00I,H00K,H00L), C00N(H00P,H00Q,H00R), C00P(H00U,
 H00V,H00W), C00S(H00Z,H,HA), C00U(H0AA,HC,HD), C00V(H1AA,HE,HF), C00X(H3AA,HH,
 HI), C00Y(H4AA,HJ,HK), C00Z(H5AA,HL,HM)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y001 Y 0.48000(2) 0.19340(2) 0.25969(2) 0.02166(6) Uani 1 1 d . . . . .
Si02 Si 0.68270(6) 0.40125(5) 0.11189(4) 0.02933(13) Uani 1 1 d . . . . .
Si03 Si 0.15011(6) -0.09785(5) 0.16800(4) 0.03117(13) Uani 1 1 d . . . . .
O004 O 0.41542(14) 0.54390(12) 0.31045(9) 0.0301(3) Uani 1 1 d . . . . .
O005 O 0.79407(14) 0.48080(12) 0.48711(9) 0.0300(3) Uani 1 1 d . . . . .
O006 O 0.58485(15) 0.04402(13) 0.24305(10) 0.0336(3) Uani 1 1 d . . . . .
N007 N 0.39174(16) 0.34525(14) 0.28524(10) 0.0232(3) Uani 1 1 d . . . . .
N008 N 0.63903(16) 0.30423(14) 0.39773(10) 0.0216(3) Uani 1 1 d . . . . .
C009 C 0.4741(2) 0.45813(17) 0.32546(12) 0.0233(4) Uani 1 1 d . . . . .
C00A C 0.7404(2) 0.26804(17) 0.46339(12) 0.0247(4) Uani 1 1 d . . . . .
C00B C 0.61189(19) 0.50357(17) 0.38157(12) 0.0231(4) Uani 1 1 d . . . . .
C00C C 0.6880(2) 0.64038(17) 0.40902(12) 0.0249(4) Uani 1 1 d . . . . .
C00D C 0.67553(19) 0.42464(17) 0.41770(12) 0.0222(4) Uani 1 1 d . . . . .
C00E C 0.6410(2) 0.70430(19) 0.46651(14) 0.0312(4) Uani 1 1 d . . . . .
H00E H 0.560302 0.660416 0.490847 0.037 Uiso 1 1 calc R . . . .
C00F C 0.2487(2) 0.34624(18) 0.24596(14) 0.0278(4) Uani 1 1 d . . . . .
C00G C 0.1846(2) 0.2727(2) 0.15123(14) 0.0358(5) Uani 1 1 d . . . . .
H00A H 0.249810 0.306560 0.110392 0.054 Uiso 1 1 calc GR . . . .
H00B H 0.093055 0.278342 0.126951 0.054 Uiso 1 1 calc GR . . . .
H00C H 0.169561 0.185867 0.155377 0.054 Uiso 1 1 calc GR . . . .
C00H C 0.5305(2) 0.25763(19) 0.11511(13) 0.0305(4) Uani 1 1 d . . . . .
H00D H 0.543800 0.189646 0.081851 0.037 Uiso 1 1 calc R . . . .
H00F H 0.444044 0.264768 0.079561 0.037 Uiso 1 1 calc R . . . .
C00I C 0.2620(2) 0.02141(18) 0.26470(14) 0.0288(4) Uani 1 1 d . . . . .
H00G H 0.287232 -0.023514 0.314883 0.035 Uiso 1 1 calc R . . . .
H00H H 0.198820 0.057981 0.284926 0.035 Uiso 1 1 calc R . . . .
C00J C 0.8083(2) 0.70634(19) 0.37553(14) 0.0320(5) Uani 1 1 d . . . . .
H00J H 0.843418 0.663997 0.336955 0.038 Uiso 1 1 calc R . . . .
C00K C 0.1493(2) 0.2976(2) 0.31145(16) 0.0373(5) Uani 1 1 d . . . . .
H00I H 0.136676 0.212012 0.319251 0.056 Uiso 1 1 calc GR . . . .
H00K H 0.056562 0.300422 0.286314 0.056 Uiso 1 1 calc GR . . . .
H00L H 0.190812 0.349071 0.370859 0.056 Uiso 1 1 calc GR . . . .
C00L C 0.8276(2) 0.8959(2) 0.45474(16) 0.0389(5) Uani 1 1 d . . . . .
H00M H 0.874366 0.983096 0.469911 0.047 Uiso 1 1 calc R . . . .
C00M C 0.2863(2) 0.48400(19) 0.24173(15) 0.0338(5) Uani 1 1 d . . . . .
H00N H 0.302084 0.506033 0.180490 0.041 Uiso 1 1 calc R . . . .
H00O H 0.209360 0.507777 0.255481 0.041 Uiso 1 1 calc R . . . .
C00N C 0.8491(2) 0.2468(2) 0.41593(15) 0.0375(5) Uani 1 1 d . . . . .
H00P H 0.799626 0.178545 0.366194 0.056 Uiso 1 1 calc GR . . . .
H00Q H 0.916439 0.226084 0.460218 0.056 Uiso 1 1 calc GR . . . .
H00R H 0.901109 0.322193 0.390892 0.056 Uiso 1 1 calc GR . . . .
C00O C 0.5434(3) -0.0756(2) 0.27769(16) 0.0418(5) Uani 1 1 d . . . . .
H00S H 0.443913 -0.104415 0.285853 0.050 Uiso 1 1 calc R . . . .
H00T H 0.606748 -0.069676 0.337304 0.050 Uiso 1 1 calc R . . . .
C00P C 0.6605(3) 0.1547(2) 0.50522(16) 0.0407(5) Uani 1 1 d . . . . .
H00U H 0.593989 0.171659 0.537133 0.061 Uiso 1 1 calc GR . . . .
H00V H 0.728513 0.133744 0.548775 0.061 Uiso 1 1 calc GR . . . .
H00W H 0.607267 0.085118 0.456835 0.061 Uiso 1 1 calc GR . . . .
C00Q C 0.8772(2) 0.8339(2) 0.39837(16) 0.0395(5) Uani 1 1 d . . . . .
H00X H 0.958833 0.878370 0.375016 0.047 Uiso 1 1 calc R . . . .
C00R C 0.7098(2) 0.8310(2) 0.48903(15) 0.0380(5) Uani 1 1 d . . . . .
H00Y H 0.675801 0.873444 0.528282 0.046 Uiso 1 1 calc R . . . .
C00S C 0.6388(3) 0.5400(2) 0.12919(16) 0.0427(6) Uani 1 1 d . . . . .
H00Z H 0.559282 0.534742 0.080079 0.064 Uiso 1 1 calc GR . . . .
H H 0.722320 0.615132 0.128223 0.064 Uiso 1 1 calc GR . . . .
HA H 0.611677 0.542739 0.188318 0.064 Uiso 1 1 calc GR . . . .
C00T C 0.6812(3) 0.0423(2) 0.1838(2) 0.0516(7) Uani 1 1 d . . . . .
H00 H 0.778345 0.061621 0.220294 0.062 Uiso 1 1 calc R . . . .
HB H 0.686239 0.103255 0.139716 0.062 Uiso 1 1 calc R . . . .
C00U C 0.7469(3) 0.4096(3) 0.00250(18) 0.0530(7) Uani 1 1 d . . . . .
H0AA H 0.783860 0.345164 -0.004854 0.079 Uiso 1 1 calc GR . . . .
HC H 0.822806 0.491004 0.004101 0.079 Uiso 1 1 calc GR . . . .
HD H 0.667510 0.396937 -0.049012 0.079 Uiso 1 1 calc GR . . . .
C00V C 0.8392(2) 0.4178(2) 0.20529(17) 0.0461(6) Uani 1 1 d . . . . .
H1AA H 0.814585 0.423826 0.264929 0.069 Uiso 1 1 calc GR . . . .
HE H 0.921191 0.492673 0.201422 0.069 Uiso 1 1 calc GR . . . .
HF H 0.863306 0.345404 0.198176 0.069 Uiso 1 1 calc GR . . . .
C00W C 0.8149(3) 0.3825(2) 0.53422(15) 0.0391(5) Uani 1 1 d . . . . .
H2AA H 0.771422 0.371676 0.588463 0.047 Uiso 1 1 calc R . . . .
HG H 0.917681 0.399991 0.554069 0.047 Uiso 1 1 calc R . . . .
C00X C 0.2235(3) -0.0732(2) 0.06139(16) 0.0442(6) Uani 1 1 d . . . . .
H3AA H 0.231671 0.008095 0.043706 0.066 Uiso 1 1 calc GR . . . .
HH H 0.159259 -0.137780 0.011844 0.066 Uiso 1 1 calc GR . . . .
HI H 0.317868 -0.076945 0.073042 0.066 Uiso 1 1 calc GR . . . .
C00Y C 0.1293(3) -0.2569(2) 0.19574(19) 0.0517(7) Uani 1 1 d . . . . .
H4AA H 0.223313 -0.260993 0.210927 0.078 Uiso 1 1 calc GR . . . .
HJ H 0.070081 -0.317696 0.142720 0.078 Uiso 1 1 calc GR . . . .
HK H 0.083493 -0.275049 0.248075 0.078 Uiso 1 1 calc GR . . . .
C00Z C -0.0342(2) -0.0994(3) 0.1358(2) 0.0556(7) Uani 1 1 d . . . . .
H5AA H -0.081258 -0.119418 0.187524 0.083 Uiso 1 1 calc GR . . . .
HL H -0.089450 -0.161809 0.082977 0.083 Uiso 1 1 calc GR . . . .
HM H -0.028292 -0.017779 0.120247 0.083 Uiso 1 1 calc GR . . . .
C010 C 0.6198(3) -0.0840(3) 0.1360(2) 0.0598(8) Uani 1 1 d . . . . .
H01A H 0.694125 -0.106699 0.116591 0.072 Uiso 1 1 calc R . . . .
H01B H 0.544778 -0.092892 0.081579 0.072 Uiso 1 1 calc R . . . .
C011 C 0.5572(3) -0.1632(2) 0.2072(2) 0.0618(8) Uani 1 1 d . . . . .
H01C H 0.462858 -0.228602 0.179166 0.074 Uiso 1 1 calc R . . . .
H01D H 0.621193 -0.202643 0.235338 0.074 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'
Y Y -2.7962 3.5667 '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
_geom_angle_publ_flag
O006 Y001 C00I 87.28(6) . . ?
N007 Y001 O006 175.81(5) . . ?
N007 Y001 N008 79.62(5) . . ?
N007 Y001 C00H 92.97(6) . . ?
N007 Y001 C00I 95.02(6) . . ?
N008 Y001 O006 96.21(5) . . ?
N008 Y001 C00H 120.03(6) . . ?
N008 Y001 C00I 119.67(6) . . ?
C00H Y001 O006 88.88(6) . . ?
C00H Y001 C00I 120.24(7) . . ?
C00H Si02 C00S 111.32(11) . . ?
C00H Si02 C00U 114.29(11) . . ?
C00H Si02 C00V 109.97(10) . . ?
C00S Si02 C00V 107.98(12) . . ?
C00U Si02 C00S 106.78(11) . . ?
C00U Si02 C00V 106.18(13) . . ?
C00I Si03 C00X 112.70(10) . . ?
C00I Si03 C00Y 111.70(11) . . ?
C00I Si03 C00Z 111.80(12) . . ?
C00Y Si03 C00X 107.67(12) . . ?
C00Y Si03 C00Z 106.77(12) . . ?
C00Z Si03 C00X 105.82(12) . . ?
C009 O004 C00M 106.29(15) . . ?
C00D O005 C00W 106.11(15) . . ?
C00O O006 Y001 126.01(13) . . ?
C00O O006 C00T 105.12(17) . . ?
C00T O006 Y001 127.98(14) . . ?
C009 N007 Y001 122.84(12) . . ?
C009 N007 C00F 107.02(15) . . ?
C00F N007 Y001 129.05(12) . . ?
C00A N008 Y001 129.37(11) . . ?
C00D N008 Y001 121.63(12) . . ?
C00D N008 C00A 107.34(14) . . ?
O004 C009 C00B 115.21(16) . . ?
N007 C009 O004 114.62(16) . . ?
N007 C009 C00B 130.17(17) . . ?
N008 C00A C00N 110.51(15) . . ?
N008 C00A C00P 110.86(16) . . ?
N008 C00A C00W 102.42(15) . . ?
C00P C00A C00N 111.07(18) . . ?
C00P C00A C00W 112.00(18) . . ?
C00W C00A C00N 109.68(18) . . ?
C009 C00B C00C 118.60(16) . . ?
C00D C00B C009 122.07(17) . . ?
C00D C00B C00C 119.17(16) . . ?
C00E C00C C00B 121.68(17) . . ?
C00E C00C C00J 118.52(18) . . ?
C00J C00C C00B 119.80(18) . . ?
O005 C00D C00B 114.74(16) . . ?
N008 C00D O005 114.28(16) . . ?
N008 C00D C00B 130.97(17) . . ?
C00R C00E C00C 121.0(2) . . ?
N007 C00F C00G 111.99(16) . . ?
N007 C00F C00K 109.67(16) . . ?
N007 C00F C00M 101.35(15) . . ?
C00G C00F C00K 111.16(18) . . ?
C00G C00F C00M 111.35(17) . . ?
C00M C00F C00K 110.94(18) . . ?
Si02 C00H Y001 120.09(10) . . ?
Si03 C00I Y001 125.19(10) . . ?
C00Q C00J C00C 120.3(2) . . ?
C00Q C00L C00R 119.7(2) . . ?
O004 C00M C00F 104.45(15) . . ?
O006 C00O C011 106.1(2) . . ?
C00L C00Q C00J 120.2(2) . . ?
C00L C00R C00E 120.2(2) . . ?
O006 C00T C010 105.0(2) . . ?
O005 C00W C00A 104.27(16) . . ?
C00T C010 C011 103.6(2) . . ?
C00O C011 C010 105.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y001 O006 2.4146(14) . ?
Y001 N007 2.3395(16) . ?
Y001 N008 2.3649(15) . ?
Y001 C00H 2.4083(19) . ?
Y001 C00I 2.4154(19) . ?
Si02 C00H 1.836(2) . ?
Si02 C00S 1.872(2) . ?
Si02 C00U 1.872(2) . ?
Si02 C00V 1.881(2) . ?
Si03 C00I 1.842(2) . ?
Si03 C00X 1.880(2) . ?
Si03 C00Y 1.875(2) . ?
Si03 C00Z 1.877(2) . ?
O004 C009 1.368(2) . ?
O004 C00M 1.439(2) . ?
O005 C00D 1.374(2) . ?
O005 C00W 1.444(2) . ?
O006 C00O 1.457(3) . ?
O006 C00T 1.458(3) . ?
N007 C009 1.320(2) . ?
N007 C00F 1.496(2) . ?
N008 C00A 1.500(2) . ?
N008 C00D 1.325(2) . ?
C009 C00B 1.407(3) . ?
C00A C00N 1.526(3) . ?
C00A C00P 1.513(3) . ?
C00A C00W 1.525(3) . ?
C00B C00C 1.499(3) . ?
C00B C00D 1.402(3) . ?
C00C C00E 1.384(3) . ?
C00C C00J 1.395(3) . ?
C00E C00R 1.382(3) . ?
C00F C00G 1.523(3) . ?
C00F C00K 1.526(3) . ?
C00F C00M 1.524(3) . ?
C00J C00Q 1.391(3) . ?
C00L C00Q 1.378(3) . ?
C00L C00R 1.378(3) . ?
C00O C011 1.506(4) . ?
C00T C010 1.466(4) . ?
C010 C011 1.521(4) . ?
