The crucial roles of guest water in a biocompatible coordination network in the catalytic ring-opening polymerization of cyclic esters: a new mechanistic perspective
Chen, Sheng-Chun; Zhang, Fei-Hang; Huang, Kun-Lin; Tian, Feng; Zhang, Zhi-Hui; Zhou, Renxian; Feng, Xue-Jun; Zhou, Xiaoying; He, Ming-Yang; Gu, Jiande; Chen, Qun; Wu, Chuan-De; Chemical Science 11 (2020) 3345–3354; doi:10.1039/C9SC06024C

data_1557395
_publ_section_title
;
 The crucial roles of guest water in a biocompatible coordination network
 in the catalytic ring-opening polymerization of cyclic esters: a new
 mechanistic perspective
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              3345
_journal_page_last               3354
_journal_paper_doi               10.1039/C9SC06024C
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C102 H68 N18 O27 Zn8'
_chemical_formula_weight         2500.70
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-05-12 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.979(5)
_cell_length_b                   22.979(5)
_cell_length_c                   15.496(4)
_cell_measurement_reflns_used    2126
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.47
_cell_measurement_theta_min      2.82
_cell_volume                     7086(3)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13592
_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         25.484
_diffrn_reflns_theta_min         1.666
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       block
_exptl_crystal_F_000             3786
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_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
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_refine_diff_density_min         -0.736
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2921
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0819P)^2^+4.6185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2326
_reflns_number_total             2921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06024c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 1557395.cif.

 Adding full bibliography for 1557395.cif.
;
_cod_original_cell_volume        7086(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1557395
_shelx_estimated_absorpt_t_min   0.634
_shelx_estimated_absorpt_t_max   0.657
_shelxl_version_number           2014/6
_shelx_res_checksum              89811