Cd(ii) and Zn(ii) coordination polymer-assisted CO2/cyclohexene oxide copolymerization with a double metal cyanide catalyst
Huang, Zi-Qing; Chen, Jia-Qi; Zhang, Xiao-Yu; Yuan, Cheng-Kai; Wang, Peng; Zhao, Yue; Zhao, Bao-Cheng; Qi, Wei-Xin; Sun, Wei-Yin; CrystEngComm 26 (2024) 1701–1709; doi:10.1039/D3CE01289A

data_7248140
_publ_section_title
;
 Cd(ii) and Zn(ii) coordination polymer-assisted CO2/cyclohexene oxide
 copolymerization with a double metal cyanide catalyst
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1701
_journal_page_last               1709
_journal_paper_doi               10.1039/D3CE01289A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C31 H20 N6 O4 Zn'
_chemical_formula_sum            'C31 H26 N6 O7 Zn'
_chemical_formula_weight         659.95
_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             2023-11-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-18 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.095(7)
_cell_angle_beta                 101.142(6)
_cell_angle_gamma                110.208(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8685(9)
_cell_length_b                   10.2782(11)
_cell_length_c                   16.752(2)
_cell_measurement_reflns_used    6299
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.910
_cell_measurement_theta_min      2.373
_cell_volume                     1385.8(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4858
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        52.992
_diffrn_reflns_theta_max         52.992
_diffrn_reflns_theta_min         2.373
_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1300 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.7641.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.141
_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     380
_refine_ls_number_reflns         4858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0967
_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^)+(0.1677P)^2^+5.5483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2581
_refine_ls_wR_factor_ref         0.2755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4030
_reflns_number_total             4858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01289a2.cif
_cod_data_source_block           crystal_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7248139--7248141.cif.
;
_cod_database_code               7248140
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.903
_shelx_estimated_absorpt_t_min   0.865
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.788(4)
 0.212(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 56 electrons were 
found in a volume of 186\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
3[H2O] per Asymmetric Unit 
which account for 60 electrons 
per unit cell.
;
_shelx_res_checksum              26265
_shelx_fab_checksum              20609
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU