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_7248139
_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         'C35 H22 Cd N6 O4, 0.58(H2 O)'
_chemical_formula_sum            'C35 H23.17 Cd N6 O4.58'
_chemical_formula_weight         713.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-02-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-12-18 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.3410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6395(3)
_cell_length_b                   28.9664(8)
_cell_length_c                   10.5656(4)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.497
_cell_measurement_theta_min      2.529
_cell_volume                     2966.74(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23532
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.215
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.2270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0816 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.8677.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             1439
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0219P)^2^+2.7598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5087
_reflns_number_total             5491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01289a2.cif
_cod_data_source_block           Crystal_1
_cod_depositor_comments
'Adding full bibliography for 7248139--7248141.cif.'
_cod_database_code               7248139
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.911
_olex2_refinement_description
;
1. Others
 Fixed Sof: O5(0.3333) H5A(0.3333) H5B(0.3333) O6(0.25) H6A(0.25) H6B(0.25)
 Fixed Uiso: H1(0.048) H2(0.049) H3(0.058) H4(0.054) H7(0.042) H9(0.042)
 H12(0.05) H13(0.058) H14(0.058) H15(0.054) H17(0.055) H18(0.057) H20(0.051)
 H21(0.047) H22(0.066) H23(0.071) H26(0.042) H27(0.041) H28(0.038) H32(0.054)
 H33(0.054) H34(0.046) H5A(0.101) H5B(0.101) H6A(0.134) H6B(0.134)
 Fixed X: H1(0.673332) H2(0.737451) H3(0.655749) H4(0.511097) H7(0.357647)
 H9(0.137486) H12(0.134158) H13(0.101254) H14(0.194284) H15(0.319688)
 H17(0.192249) H18(0.06523) H20(-0.048447) H21(0.079583) H22(-0.074281) H23(-
 0.23261) H26(0.453686) H27(0.485563) H28(0.486399) H32(0.986148) H33(1.163135)
 H34(0.746799) H5A(0.868129) H5B(0.972104) H6A(0.825597) H6B(0.961101)
 Fixed Y: H1(0.697432) H2(0.772545) H3(0.830309) H4(0.811035) H7(0.790696)
 H9(0.685027) H12(0.60921) H13(0.530268) H14(0.492421) H15(0.533712)
 H17(0.834407) H18(0.88559) H20(0.781976) H21(0.731243) H22(0.932483)
 H23(0.896842) H26(0.616618) H27(0.573544) H28(0.503739) H32(0.58617)
 H33(0.5373) H34(0.528768) H5A(0.652379) H5B(0.66886) H6A(0.677735)
 H6B(0.684333)
 Fixed Z: H1(0.744322) H2(0.810909) H3(0.644311) H4(0.417312) H7(0.219993) H9(-
 0.012336) H12(-0.032873) H13(-0.025807) H14(0.185816) H15(0.383508)
 H17(0.090387) H18(-0.082801) H20(-0.35877) H21(-0.186562) H22(-0.258058) H23(-
 0.643286) H26(0.949323) H27(1.14148) H28(0.745962) H32(0.716004) H33(0.739525)
 H34(0.350848) H5A(0.775308) H5B(0.740307) H6A(0.574945) H6B(0.610992)
;
_shelx_res_checksum              65419
_olex2_submission_special_instructions 'No special instructions were received'