Therapeutic coordination polymers: tailoring drug release through metal-ligand interactions.
Murphy, Jennifer N.; Kobti, Joy-Lynn; Dao, Michelle; Wear, Darcy; Okoko, Michael; Pandey, Siyaram; Vukotic, V. Nicholas; Chemical science 15 (2024) 7041–7050; doi:10.1039/d4sc00732h

data_1571429
_publ_section_title
;
 Therapeutic coordination polymers: tailoring drug release through
 metal-ligand interactions.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              7041
_journal_page_last               7050
_journal_paper_doi               10.1039/d4sc00732h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C42 H42 Cl4 N6 O4 Zn'
_chemical_formula_sum            'C42 H42 Cl4 N6 O4 Zn'
_chemical_formula_weight         901.98
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-25 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                113.7270(10)
_cell_angle_beta                 98.6240(10)
_cell_angle_gamma                97.2980(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3205(4)
_cell_length_b                   13.1000(5)
_cell_length_c                   15.6723(6)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      72.10
_cell_measurement_theta_min      3.16
_cell_volume                     2058.10(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0361
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46068
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.097
_diffrn_reflns_theta_min         3.158
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.625
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0820 before and 0.0577 after correction. The Ratio of minimum to maximum transmission is 0.7680. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8063
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0492P)^2^+1.5498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7455
_reflns_number_total             8063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00732h4.cif
_cod_data_source_block           jnm122
_cod_depositor_comments
'Adding full bibliography for 1571426--1571436.cif.'
_cod_database_code               1571429
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.713
_shelx_estimated_absorpt_t_min   0.531
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
3. Rigid body (RIGU) restrains
 C37, C42
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C42, C41
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C41, C40
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C40, C39
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C39, C38
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C38, C37
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C30(H30A,H30B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C18(H18), C19(H19),
 C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C33(H33), C34(H34), C35(H35),
  C36(H36), C39(H39), C40(H40), C41(H41)
;
_olex2_submission_special_instructions 'No special instructions were received'