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_7706074
_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 Nd2 O12 Zn, 4(C4 H8 O)'
_chemical_formula_sum            'C106 H166 N2 Nd2 O16 Zn'
_chemical_formula_weight         2078.25
_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
_audit_creation_date             2018-07-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-03 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.615(2)
_cell_angle_beta                 97.694(2)
_cell_angle_gamma                111.723(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5910(8)
_cell_length_b                   19.2543(10)
_cell_length_c                   20.0408(10)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.48
_cell_volume                     5449.2(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       '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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0692
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            314402
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.194
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1248
_refine_ls_number_reflns         25095
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+8.2869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19015
_reflns_number_total             25095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03772a2.cif
_cod_data_source_block           b180114d_0m
_cod_depositor_comments
'Adding full bibliography for 7706065--7706075.cif.'
_cod_database_code               7706074
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.793
_shelx_estimated_absorpt_t_min   0.642
_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
 C105-C106 = C104-C105 = C103-C104 = C94-C92 = C93-C92 = C93-C91
 1.54 with sigma of 0.005
 O13-C91 = O13-C94 = O16-C106 = O16-C103
 1.46 with sigma of 0.005
 C100-C99 = C102-C101 = C101-C100
 1.54 with sigma of 0.005
 C16-C15 = C16A-C15 = C17-C15 = C17A-C15 = C18-C15 = C18A-C15
 1.54 with sigma of 0.005
 C98A-C97A = C96A-C97A = C95A-C96A = C96-C95 = C97-C96 = C97-C98
 1.54 with sigma of 0.005
 O14-C95 = O14-C98 = O14A-C98A = O14A-C95A = O15-C99 = O15-C102
 1.46 with sigma of 0.005
 C103-C105 = C94-C93 = C106-C104 = C91-C92 = C99-C101 = C102-C100
 2.52 with sigma of 0.005
 C16-C17 = C17-C18 = C18-C16 = C16A-C17A = C17A-C18A = C18A-C16A
 2.52 with sigma of 0.005
 C95-C97 = C98-C96 = C97A-C95A = C96A-C98A
 2.52 with sigma of 0.005
 C11-C16 \\sim C11-C17 \\sim C11-C18 \\sim C11-C16A \\sim C11-C17A \\sim
C11-C18A
 with sigma of 0.02
 O13-C92 \\sim O13-C93 \\sim O16-C105 \\sim O16-C104 \\sim O15-C100 \\sim
O14-C97 \\sim O14-C96 \\sim O14A-
 C97A \\sim O14A-C96A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C18A)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(O13) \\sim Ueq,
Uanis(C91) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C94)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C104)
\\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C99) \\sim Ueq,
Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C98) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C97) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(H87C)=Sof(H87D)=Sof(H89C)=Sof(H89D)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(C88A)=Sof(H88C)=Sof(H88D)=Sof(C96A)=Sof(H96C)=
 Sof(H96D)=Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(C98A)=Sof(H98C)=Sof(H98D)=
 Sof(C95A)=Sof(H95C)=Sof(H95D)=Sof(O14A)=1-FVAR(1)
 Sof(H87A)=Sof(H87B)=Sof(H89A)=Sof(H89B)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(O14)=Sof(C95)=Sof(H95A)=Sof(H95B)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=Sof(H98A)=
 Sof(H98B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C23(H23A,H23B), 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), C53(H53A,H53B), C68(H68A,H68B), C83(H83A,
 H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B),
 C87(H87C,H87D), C89(H89A,H89B), C89(H89C,H89D), C90(H90A,H90B), C88(H88A,H88B),
  C88A(H88C,H88D), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,
 H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B),
 C99(H99A,H99B), C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F), C103(H10G,
 H10H), C104(H10I,H10J), C105(H10K,H10L), C106(H10M,H10N), C96A(H96C,H96D),
 C97A(H97C,H97D), C98A(H98C,H98D), C95A(H95C,H95D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C25(H25),
 C27(H27), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C57(H57), C59(H59),
  C70(H70), C72(H72)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,
 H17F), C18A(H18D,H18E,H18F)
;
_shelx_res_checksum              51242
_olex2_submission_special_instructions 'No special instructions were received'