Heterobimetallic rare earth metal-zinc catalysts for reactions of epoxides and CO<sub>2</sub> under ambient conditions.
Yin, Kuan; Hua, Linyan; Qu, Liye; Yao, Quanyou; Wang, Yaorong; Yuan, Dan; You, Hongpeng; Yao, Yingming; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1453–1464; doi:10.1039/d0dt03772a

data_7706075
_publ_section_title
;
 Heterobimetallic rare earth metal-zinc catalysts for reactions of
 epoxides and CO<sub>2</sub> under ambient conditions.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1453
_journal_page_last               1464
_journal_paper_doi               10.1039/d0dt03772a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C80 H126 N2 O14 Sm2 Zn'
_chemical_formula_sum            'C80 H126 N2 O14 Sm2 Zn'
_chemical_formula_weight         1705.89
_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             2020-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-11 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                108.783(4)
_cell_angle_beta                 93.579(4)
_cell_angle_gamma                90.473(4)
_cell_formula_units_Z            2
_cell_length_a                   17.005(3)
_cell_length_b                   17.245(3)
_cell_length_c                   17.816(3)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.44
_cell_measurement_theta_min      2.27
_cell_volume                     4934.5(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      296.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2291
_diffrn_reflns_av_unetI/netI     0.2845
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67549
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.269
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1569 before and 0.1088 after correction.
The Ratio of minimum to maximum transmission is 0.6477.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4829
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         18455
_refine_ls_number_restraints     1926
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2220
_refine_ls_R_factor_gt           0.1063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1718P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2735
_refine_ls_wR_factor_ref         0.3316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7779
_reflns_number_total             18455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03772a2.cif
_cod_data_source_block           b190916b_0m_a
_cod_depositor_comments
'Adding full bibliography for 7706065--7706075.cif.'
_cod_database_code               7706075
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.758
_shelx_estimated_absorpt_t_min   0.668
_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. Restrained distances
 C23-C12
 2.2 with sigma of 0.02
 C02I-C34
 2.2 with sigma of 0.02
 C02L-C40
 2.2 with sigma of 0.02
 C02B-C5
 2.2 with sigma of 0.02
 C01F-C02G
 1.55 with sigma of 0.02
 C024-C022
 1.4 with sigma of 0.02
 C022-C01O
 1.35 with sigma of 0.02
 C01O-C02E
 1.5 with sigma of 0.02
 C01K-C024
 1.35 with sigma of 0.02
 H5c-H02n
 2.45 with sigma of 0.02
 H11-Hr
 2.45 with sigma of 0.02
 C40-C021
 1.55 with sigma of 0.02
 C021-C02C
 1.55 with sigma of 0.02
 Hg-O4
 2.45 with sigma of 0.02
 H5c-H02o
 2.45 with sigma of 0.02
 H12b-H23b
 2.45 with sigma of 0.02
 H40c-Hs
 2.45 with sigma of 0.02
 H022-H02n
 2.45 with sigma of 0.02
 C02E-C02B
 1.55 with sigma of 0.02
 H12a-H23b
 2.45 with sigma of 0.02
 H40b-Hs
 2.45 with sigma of 0.02
 H5b-H02o
 2.45 with sigma of 0.02
 H12a-H23c
 2.45 with sigma of 0.02
 H40c-H02
 2.45 with sigma of 0.02
3. Restrained planarity
 C022, C01O, C11, C01F, C01K, C024
 with sigma of 0.1
4. Rigid bond restraints
 O14, C00Z
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C027
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C01X
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C00H \\sim C00K \\sim C00L \\sim C00M \\sim C00O \\sim C00P \\sim C00Q \\sim
C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X \\sim
C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim C014 \\sim
C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim C01B \\sim
C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim C01I \\sim
C01J \\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim C01O \\sim C01P \\sim
C01Q \\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim C01V \\sim C01W \\sim
C01X \\sim C01Y \\sim C01Z \\sim C020 \\sim C021 \\sim C022 \\sim C023 \\sim
C024 \\sim C025 \\sim C026 \\sim C027 \\sim C02A \\sim C02B \\sim C02C \\sim
C02D \\sim C02E \\sim C02G \\sim C02H \\sim C02I \\sim C02J \\sim C02L \\sim
C02Q \\sim C11 \\sim C7 \\sim C8 \\sim C12 \\sim C23 \\sim C10 \\sim C40 \\sim
C34: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C00H \\sim C00K \\sim C00L \\sim C00M \\sim C00O \\sim C00P \\sim C00Q \\sim
C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X \\sim
C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim C014 \\sim
C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim C01B \\sim
C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim C01I \\sim
C01J \\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim C01O \\sim C01P \\sim
C01Q \\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim C01V \\sim C01W \\sim
C01X \\sim C01Y \\sim C01Z \\sim C020 \\sim C021 \\sim C022 \\sim C023 \\sim
C024 \\sim C025 \\sim C026 \\sim C027 \\sim C02A \\sim C02B \\sim C02C \\sim
C02D \\sim C02E \\sim C02G \\sim C02H \\sim C02I \\sim C02J \\sim C02L \\sim
C02Q \\sim C11 \\sim C7 \\sim C8 \\sim C12 \\sim C23 \\sim C10 \\sim C40 \\sim
C34 \\sim C5: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
O14 \\sim O5 \\sim O2 \\sim O10 \\sim O3 \\sim O13 \\sim O11 \\sim O9 \\sim O1
\\sim O4 \\sim O7 \\sim O6 \\sim O8 \\sim O12: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
C00H \\sim C00K \\sim C00L \\sim C00M \\sim C00O \\sim C00P \\sim C00Q \\sim
C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X \\sim
C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim C014 \\sim
C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim C01B \\sim
C01C \\sim C01D \\sim C01E \\sim C01G \\sim C01H \\sim C01I \\sim C01J \\sim
C01K \\sim C01F \\sim C11 \\sim C01O \\sim C022 \\sim C024 \\sim C01L \\sim
C01M \\sim C01N \\sim C01P \\sim C01Q \\sim C01R \\sim C01S \\sim C01T \\sim
C01U \\sim C01V \\sim C01W \\sim C01X \\sim C01Y \\sim C01Z \\sim C020 \\sim
C021 \\sim C023 \\sim C025 \\sim C026 \\sim C027 \\sim C02A \\sim C02B \\sim
C02C \\sim C02D \\sim C02E \\sim C02G \\sim C02H \\sim C02I \\sim C02J \\sim
C02L \\sim C02Q \\sim C7 \\sim C8 \\sim C12 \\sim C23 \\sim C10 \\sim C40 \\sim
C34 \\sim C5: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(N2) \\sim Ueq: with sigma of 0.2 and sigma for terminal atoms of 0.4
Uanis(O1) \\sim Ueq, Uanis(C027) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C02H)
\\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
6.a Secondary CH2 refined with riding coordinates:
 C00K(H00a,H00b), C00L(H00c,H00d), C00O(H00h,H00i), C00R(H00j,H00k), C00S(H00l,
 H00m), C00W(H00n,H00o), C00Y(H00p,H00q), C015(H01a,H01b), C019(H01f,H01g),
 C01C(H01k,H01l), C01D(H01m,H01n), C01E(H01o,H01p), C01G(H01q,H01r), C01I(H01t,
 H01u), C01S(H0aa,Hc), C01X(H4aa,Hj), C020(H02a,H02b), C027(H02i,H02j),
 C02H(H02w,H02x), C10(H10a,H10b)
6.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C018(H018), C01H(H01s), C01J(H01v), C11(H11), C022(H022),
 C01L(H01w), C01N(H01z)
6.c Fitted hexagon refined as free rotating group:
 C01K(C01F,C11,C01O,C022,C024)
6.d Idealised Me refined as rotating group:
 C00M(H00e,H00f,H00g), C017(H01c,H01d,H01e), C01B(H01h,H01i,H01j), C01M(H01x,
 H01y,H), C01Q(H01,Ha,Hb), C01U(H1aa,Hd,He), C01V(H2aa,Hf,Hg), C01W(H3aa,Hh,Hi),
  C01Y(H5aa,Hk,Hl), C01Z(H6aa,Hm,Hn), C025(H02c,H02d,H02e), C026(H02f,H02g,
 H02h), C02A(H02k,H02l,H02m), C02B(H02n,H02o,H02p), C02C(H02q,H02r,H02s),
 C02D(H02t,H02u,H02v), C02I(H02y,Ho,Hp), C02J(H02z,Hq,Hr), C02L(H02,Hs,Ht),
 C02Q(H7aa,Hu,Hv), C8(H8a,H8b,H8c), C12(H12a,H12b,H12c), C23(H23a,H23b,H23c),
 C40(H40a,H40b,H40c), C34(H34a,H34b,H34c), C5(H5a,H5b,H5c)
;
_shelx_res_checksum              14862
_shelx_fab_checksum              48618
_olex2_submission_special_instructions 'No special instructions were received'