A High-Performance Zinc-Organic Framework with Accessible Open Metal Sites Catalyzes CO2 and Styrene Oxide into Styrene Carbonate under Mild Conditions
Li, Yixing; Zhang, Xiao; Lan, Jianwen; Li, Dazhi; Wang, Zhijiang; Xu, Ping; Sun, Jianmin; ACS Sustainable Chemistry & Engineering 9 (2021) 2795–2803; doi:10.1021/acssuschemeng.0c08466

data_4518484
_publ_section_title
;
 A High-Performance Zinc-Organic Framework with Accessible Open Metal
 Sites Catalyzes CO2 and Styrene Oxide into Styrene Carbonate under Mild
 Conditions
;
_journal_issue                   7
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              2795
_journal_page_last               2803
_journal_paper_doi               10.1021/acssuschemeng.0c08466
_journal_volume                  9
_journal_year                    2021
_chemical_formula_sum            'C26 H45 N8 O30 Zn3.5'
_chemical_formula_weight         1178.49
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                105.317(11)
_cell_angle_beta                 97.720(11)
_cell_angle_gamma                94.620(10)
_cell_formula_units_Z            1
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_cell_length_b                   11.453(4)
_cell_length_c                   12.792(4)
_cell_measurement_reflns_used    9436
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.85
_cell_volume                     1010.7(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'BRUKER SAMRT APEXII CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.981
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.848
_exptl_absorpt_coefficient_mu    2.174
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_description       block
_exptl_crystal_F_000             602
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_exptl_crystal_size_mid          0.180
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_refine_diff_density_max         1.207
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+6.7699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3406
_reflns_number_total             3543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc0c08466_si_002.cif
_cod_data_source_block           20190704C_0m
_cod_depositor_comments          'Adding full bibliography for 4518484.cif.'
_cod_original_formula_sum        'C26 H45 N8 O30 Zn3.50'
_cod_database_code               4518484
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.658
_shelx_estimated_absorpt_t_max   0.722
_shelx_res_checksum              73742
_shelx_hkl_checksum              1014