Two Zn(ii) coordination polymers with anticancer drug norcantharidin as ligands for cancer chemotherapy
Wang, Jia; Huang, Xiange; Li, Hegen; Yan, Deyue; Huang, Wei; Dalton Transactions  (2022) –; doi:10.1039/D2DT00300G

data_7709810
_publ_section_title
;
 Two Zn(ii) coordination polymers with anticancer drug norcantharidin as
 ligands for cancer chemotherapy
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00300G
_journal_year                    2022
_chemical_formula_moiety         'C96 H96 O72 Zn18.14 [+ solvent]'
_chemical_formula_sum            'C96 H96 O72 Zn18.14'
_chemical_formula_weight         3587.51
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-03 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                107.5880(10)
_cell_angle_beta                 102.592(2)
_cell_angle_gamma                117.1150(10)
_cell_formula_units_Z            1
_cell_length_a                   16.9434(5)
_cell_length_b                   17.4308(5)
_cell_length_c                   17.7700(5)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      4.08
_cell_volume                     4042.7(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66758
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.502
_diffrn_reflns_theta_min         5.131
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         14820
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+2.1385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12124
_reflns_number_total             14820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00300g2.cif
_cod_data_source_block           a
_cod_database_code               7709810
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.634
_shelx_estimated_absorpt_t_max   0.716
_shelx_res_checksum              50861
_shelx_hkl_checksum              1917
_shelx_fab_checksum              53808