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_7706072
_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         'C90 H134 N2 O12 Y2 Zn, 4[C4H8O]'
_chemical_formula_sum            'C106 H166 N2 O16 Y2 Zn'
_chemical_formula_weight         1967.59
_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             2020-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-09 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.829(4)
_cell_angle_beta                 97.583(4)
_cell_angle_gamma                111.939(4)
_cell_formula_units_Z            2
_cell_length_a                   15.3715(19)
_cell_length_b                   18.856(2)
_cell_length_c                   19.968(3)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.21
_cell_volume                     5231.7(12)
_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      119.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1265
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            184194
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.208
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7496
_exptl_transmission_factor_min   0.6055
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         21369
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0514
_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/[\s^2^(Fo^2^)+(0.0695P)^2^+0.9569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14085
_reflns_number_total             21369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03772a2.cif
_cod_data_source_block           mo_b180103c2_0m
_cod_depositor_comments
'Adding full bibliography for 7706065--7706075.cif.'
_cod_original_cell_volume        5231.6(12)
_cod_database_code               7706072
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.769
_shelx_estimated_absorpt_t_min   0.681
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C87-C1D
 1.4 with sigma of 0.02
 C87-C89
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C80 \\sim C81 \\sim C87 \\sim C88 \\sim
C89 \\sim C1B \\sim C1C \\sim C1D: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C1B)=Sof(C1C)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1D)=Sof(H1CA)=Sof(H1CB)=
 Sof(H1CC)=1-FVAR(1)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(1)
 Sof(H79C)=Sof(H79D)=Sof(C1A)=Sof(H80C)=Sof(H80D)=Sof(H81C)=Sof(H81D)=1-FVAR(2)
 Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H81A)=Sof(H81B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
  C79(H79A,H79B), C79(H79C,H79D), C80(H80A,H80B), C1A(H80C,H80D), C81(H81A,
 H81B), C81(H81C,H81D), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B), C86(H86A,H86B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C9(H9), C11(H11), C15(H15), C17(H17), C20(H20), C22(H22),
 C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32), C33(H33), C34(H34),
  C35(H35), C37(H37)
5.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,
 H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C1C(H1BA,H1BB,H1BC), C1D(H1CA,H1CB,
 H1CC)
;
_shelx_res_checksum              70383
_shelx_fab_checksum              79032
_olex2_submission_special_instructions 'No special instructions were received'