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_7709809
_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         'C8 H12 O7 Zn'
_chemical_formula_sum            'C8 H12 O7 Zn'
_chemical_formula_weight         285.55
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-08 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.1510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0956(3)
_cell_length_b                   8.5168(2)
_cell_length_c                   10.9183(3)
_cell_measurement_reflns_used    9445
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      4.99
_cell_volume                     985.89(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11780
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.227
_diffrn_reflns_theta_min         6.667
_exptl_absorpt_coefficient_mu    3.710
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.5280
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0497P)^2^+0.7353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1744
_reflns_number_total             1801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00300g2.cif
_cod_data_source_block           ta_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709809
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.496
_shelx_estimated_absorpt_t_max   0.539
_shelx_res_checksum              11563
_shelx_hkl_checksum              54808