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_7706067
_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         'C68 H104 N2 O8 Y2, 3(C7 H8)'
_chemical_formula_sum            'C89 H128 N2 O8 Y2'
_chemical_formula_weight         1531.75
_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     iterative
_audit_creation_date             2020-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-07 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                65.375(5)
_cell_angle_beta                 80.978(5)
_cell_angle_gamma                77.304(5)
_cell_formula_units_Z            1
_cell_length_a                   9.8400(16)
_cell_length_b                   15.103(3)
_cell_length_c                   15.585(3)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.37
_cell_volume                     2048.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1021
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61436
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.366
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.7994
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_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    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0597P)^2^+2.9915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6909
_reflns_number_total             8384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03772a2.cif
_cod_data_source_block           mo_b171011fhly21_0m
_cod_depositor_comments
'Adding full bibliography for 7706065--7706075.cif.'
_cod_original_cell_volume        2048.4(6)
_cod_database_code               7706067
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.799
_shelx_estimated_absorpt_t_min   0.668
_exptl_absorpt_special_details   none
_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
 C48-C44
 1.51 with sigma of 0.02
 C44-C48
 1.7 with sigma of 0.02
 C48-C43 \\sim C48-C45
 with sigma of 0.02
3. Restrained planarity
 C42, C43, C44, C45, C46, C47, C48
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C42) = Uiso(C43) = Uiso(C44) = Uiso(C45) = Uiso(C46) = Uiso(C47) =
Uiso(C48)
5. Others
 Fixed Sof: C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5) C45(0.5) H45(0.5)
 C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H,HA), C2(HB,HC), C3(HD,HE), C4(HF,HG), C11(HJ,HK), C26(H5AA,H6AA)
6.b Aromatic/amide H refined with riding coordinates:
 C7(HH), C9(HI), C22(H3AA), C24(H4AA), C36(H5CA), C37(H6CA), C38(H7CA),
 C39(H8CA), C40(H9CA), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47)
6.c Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C46,C47)
6.d Idealised Me refined as rotating group:
 C13(HL,HM,HN), C14(HO,HP,HQ), C15(HR,HS,HT), C17(HU,HV,HW), C18(HX,HY,HZ),
 C19(H0AA,H1AA,H2AA), C28(H7AA,H8AA,H9AA), C29(H0BA,H1BA,H2BA), C30(H3BA,H4BA,
 H5BA), C32(H6BA,H7BA,H8BA), C33(H9BA,H0CA,H1CA), C34(H2CA,H3CA,H4CA), C41(H0DA,
 H1DA,H2DA), C48(H48A,H48B,H48C)
;
_shelx_res_checksum              65482
_olex2_submission_special_instructions 'No special instructions were received'