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_7706065
_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         'C76 H120 N2 Nd2 O10, C7 H8, C4 H8 O'
_chemical_formula_sum            'C87 H136 N2 Nd2 O11'
_chemical_formula_weight         1674.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-29 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.8956(15)
_cell_length_b                   19.3068(8)
_cell_length_c                   30.5515(15)
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      2.455
_cell_volume                     17044.1(14)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.01
_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  0.0647
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            148607
_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         27.499
_diffrn_reflns_theta_min         2.208
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             7040
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         19509
_refine_ls_number_restraints     299
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+45.6438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15115
_reflns_number_total             19509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03772a2.cif
_cod_data_source_block           mo_b180111e_0ma
_cod_depositor_comments
'Adding full bibliography for 7706065--7706075.cif.'
_cod_database_code               7706065
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.940
_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
 C2B-C1B = C2B-C3B = O1A-C4A = O1A-C1A
 1.46 with sigma of 0.006
 C2A-C1A = C3A-C2A = C4A-C3A = C4B-C3B = O1B-C4B = C1B-O1B
 1.54 with sigma of 0.005
 C1A-C3A = C2A-C4A = C3B-O1B = C4B-C1B
 2.52 with sigma of 0.005
 O1A-C2A \\sim O1A-C3A \\sim C2B-C4B \\sim C2B-O1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C3A \\sim C2A \\sim C1A \\sim C1B \\sim C4A \\sim C3B \\sim C4B \\sim O1B \\sim
O1A \\sim C2B: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C2B)=Sof(H2Ba)=Sof(H2Bb)=Sof(C3B)=Sof(H3Ba)=Sof(H3Bb)=Sof(C4B)=Sof(H4Ba)=
 Sof(H4Bb)=Sof(O1B)=Sof(C1B)=Sof(H1Ba)=Sof(H1Bb)=1-FVAR(1)
 Sof(O1A)=Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=Sof(C2A)=Sof(H2Aa)=Sof(H2Ab)=Sof(C3A)=
 Sof(H3Aa)=Sof(H3Ab)=Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C20(H20a,
 H20b), C35(H35a,H35b), C36(H36a,H36b), C37(H37a,H37b), C38(H38a,H38b),
 C39(H39a,H39b), C54(H54a,H54b), C69(H69a,H69b), C70(H70a,H70b), C71(H71a,H71b),
  C72(H72a,H72b), C73(H73a,H73b), C74(H74a,H74b), C75(H75a,H75b), C76(H76a,
 H76b), C1A(H1Aa,H1Ab), C2A(H2Aa,H2Ab), C3A(H3Aa,H3Ab), C4A(H4Aa,H4Ab),
 C2B(H2Ba,H2Bb), C3B(H3Ba,H3Bb), C4B(H4Ba,H4Bb), C1B(H1Ba,H1Bb)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C24(H24), C26(H26), C43(H43), C45(H45), C58(H58), C60(H60),
 C79(H79), C80(H80), C81(H81), C82(H82), C83(H83)
5.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,
 H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C28(H28a,H28b,H28c), C29(H29a,
 H29b,H29c), C30(H30a,H30b,H30c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c),
 C34(H34a,H34b,H34c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c), C49(H49a,H49b,
 H49c), C51(H51a,H51b,H51c), C52(H52a,H52b,H52c), C53(H53a,H53b,H53c), C62(H62a,
 H62b,H62c), C63(H63a,H63b,H63c), C64(H64a,H64b,H64c), C66(H66a,H66b,H66c),
 C67(H67a,H67b,H67c), C68(H68a,H68b,H68c), C77(H77a,H77b,H77c)
;
_olex2_submission_special_instructions 'No special instructions were received'