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_7706073
_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 Nd2 O14 Zn'
_chemical_formula_sum            'C80 H126 N2 Nd2 O14 Zn'
_chemical_formula_weight         1693.67
_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             2020-12-04
_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                108.994(12)
_cell_angle_beta                 93.290(14)
_cell_angle_gamma                90.941(14)
_cell_formula_units_Z            2
_cell_length_a                   17.271(8)
_cell_length_b                   17.417(8)
_cell_length_c                   17.976(8)
_cell_measurement_reflns_used    8786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.36
_cell_volume                     5101(4)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_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  0.1287
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            105338
_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         25.681
_diffrn_reflns_theta_min         2.246
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_min  0.5335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1556 before and 0.1059 after correction.
The Ratio of minimum to maximum transmission is 0.7156.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.5155
_refine_diff_density_max         4.618
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         19329
_refine_ls_number_restraints     1778
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.2021
_refine_ls_R_factor_gt           0.1306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1679P)^2^+146.9265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3237
_refine_ls_wR_factor_ref         0.3946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11018
_reflns_number_total             19329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03772a2.cif
_cod_data_source_block           b190926b_0m_a
_cod_depositor_comments
'Adding full bibliography for 7706065--7706075.cif.'
_cod_database_code               7706073
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.783
_shelx_estimated_absorpt_t_min   0.699
_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
 C02O-C02U
 2.2 with sigma of 0.02
 C023-C01B
 2.5 with sigma of 0.02
 C023-C029
 1.5 with sigma of 0.02
 C33-C02Y
 2.2 with sigma of 0.02
 C02D-C02U
 1.5 with sigma of 0.02
 C027-C02G
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C023, C029
 with sigma for 1-2 distances of 1.5 and sigma for 1-3 distances of 0.01
 O4, C00Q
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C00I \\sim C00L \\sim C00N \\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 C01M \\sim C01N \\sim C01O \\sim C01P \\sim C01Q \\sim C01R \\sim
C01S \\sim C01T \\sim C01V \\sim C01W \\sim C01X \\sim C01Y \\sim C01Z \\sim
C020 \\sim C022 \\sim C023 \\sim C024 \\sim C025 \\sim C026 \\sim C027 \\sim
C028 \\sim C029 \\sim C02A \\sim C02B \\sim C02C \\sim C02D \\sim C02F \\sim
C02G \\sim C02I \\sim C02J \\sim C02M \\sim C02N \\sim C02O \\sim C02Q \\sim
C02R \\sim C02S \\sim C02T \\sim C02U \\sim C02X \\sim C02Y \\sim C24 \\sim C33
\\sim C42 \\sim C23: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O4 \\sim O10 \\sim O12 \\sim O13 \\sim O5 \\sim O1 \\sim O11 \\sim O3 \\sim O6
\\sim O2 \\sim O9 \\sim O7 \\sim O14 \\sim O8: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C00L(H00a,H00b), C00R(H00c,H00d), C00S(H00e,H00f), C00U(H00j,H00k), C00X(H00l,
 H00m), C00Y(H00n,H00o), C00Z(H00q,H00r), C014(H01a,H01b), C016(H01c,H01d),
 C018(H01e,H01f), C01E(H01m,H01n), C01F(H01o,H01p), C01G(H01q,H01r), C01I(H01s,
 H01t), C01J(H01u,H01v), C01W(H2aa,Hf), C02A(H02m,H02n), C02F(H02r,H02s),
 C02Q(H5aa,Ho), C02X(H0ba,Hx)
5.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C015(H015), C01M(H01w), C01N(H01x), C01P(H01z), C01T(H0aa),
 C020(H020), C028(H028)
5.c Fitted hexagon refined as free rotating group:
 C029(C020,C027,C028,C01K,C01B)
5.d Idealised Me refined as rotating group:
 C00T(H00g,H00h,H00i), C01A(H01g,H01h,H01i), C01D(H01j,H01k,H01l), C01O(H01y,H,
 Ha), C01R(H01,Hb,Hc), C01V(H1aa,Hd,He), C01Z(H3aa,Hg,Hh), C022(H02a,H02b,H02c),
  C024(H02d,H02e,H02f), C025(H02g,H02h,H02i), C026(H02j,H02k,H02l), C02C(H02o,
 H02p,H02q), C02I(H02t,H02u,H02v), C02J(H02w,H02x,H02y), C02M(H02z,Hi,Hj),
 C02N(H02,Hk,Hl), C02O(H4aa,Hm,Hn), C02R(H6aa,Hp,Hq), C02S(H7aa,Hr,Hs),
 C02T(H8aa,Ht,Hu), C02U(H9aa,Hv,Hw), C02Y(H1ba,Hy,Hz), C24(H24a,H24b,H24c),
 C33(H33a,H33b,H33c), C42(H42a,H42b,H42c), C23(H23a,H23b,H23c)
;
_shelx_res_checksum              99215
_shelx_fab_checksum              38165
_olex2_submission_special_instructions 'No special instructions were received'