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_1571430
_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         'C40 H38 Cl4 N6 O4 Zn, C2 H6 O'
_chemical_formula_sum            'C42 H44 Cl4 N6 O5 Zn'
_chemical_formula_weight         920.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-25 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.8790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.82310(10)
_cell_length_b                   14.77870(10)
_cell_length_c                   19.9676(2)
_cell_measurement_reflns_used    34458
_cell_measurement_temperature    298
_cell_measurement_theta_max      77.0040
_cell_measurement_theta_min      2.2120
_cell_volume                     4342.74(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -136.76 -25.76   1.00   55.00    -- -105.12  83.74 -29.95  111
  2  \w    176.08 272.08   1.00   55.00    -- -105.12 -59.25  20.08   96
  3  \w   -136.76 -25.76   1.00   55.00    -- -105.12  83.74 130.05  111
  4  \w    176.08 272.08   1.00   55.00    -- -105.12 -59.25 -59.92   96
  5  \w    176.08 272.08   1.00   55.00    -- -105.12 -59.25-179.92   96
  6  \w      3.93  99.93   1.00   30.00    --   20.69  59.25 159.92   96
  7  \w    -26.23  72.77   1.00   32.50    --   50.69 -83.74  80.95   99
  8  \w   -136.76 -25.76   1.00   55.00    -- -105.12  83.74-109.95  111
  9  \w    176.08 272.08   1.00   55.00    -- -105.12 -59.25 -19.92   96
 10  \w    176.08 272.08   1.00   55.00    -- -105.12 -59.25  60.08   96
 11  \f   -339.92  20.08   1.00   45.70 -72.79 -90.12 -59.25    --   360
 12  \w    176.08 272.08   1.00   55.00    -- -105.12 -59.25 140.08   96
 13  \w   -136.76 -25.76   1.00   55.00    -- -105.12  83.74  90.05  111
 14  \w      3.93  99.93   1.00   30.00    --   20.69  59.25  69.92   96
 15  \w   -136.76 -25.76   1.00   55.00    -- -105.12  83.74 170.05  111
 16  \w    176.08 272.08   1.00   55.00    -- -105.12 -59.25 -99.92   96
 17  \w    176.08 272.08   1.00   55.00    -- -105.12 -59.25 100.08   96
 18  \w      3.93  99.93   1.00   30.00    --   20.69  59.25 -20.08   96
 19  \w    176.08 272.08   1.00   55.00    -- -105.12 -59.25-139.92   96
 20  \w    -26.23  72.77   1.00   32.50    --   50.69 -83.74-126.05   99
 21  \w   -136.76 -25.76   1.00   55.00    -- -105.12  83.74 -69.95  111
 22  \w    191.08 287.08   1.00   45.70    --  -90.12 -59.25 -69.92   96
 23  \w   -136.76 -25.76   1.00   55.00    -- -105.12  83.74-149.95  111
 24  \w   -136.76 -25.76   1.00   55.00    -- -105.12  83.74  50.05  111
 25  \w    191.08 287.08   1.00   45.70    --  -90.12 -59.25  20.08   96
 26  \w      3.93  99.93   1.00   30.00    --   20.69  59.25-110.08   96
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0248771000
_diffrn_orient_matrix_UB_12      0.0378053000
_diffrn_orient_matrix_UB_13      0.0717086000
_diffrn_orient_matrix_UB_21      0.0375538000
_diffrn_orient_matrix_UB_22      -0.0932353000
_diffrn_orient_matrix_UB_23      0.0238047000
_diffrn_orient_matrix_UB_31      0.0945804000
_diffrn_orient_matrix_UB_32      0.0271695000
_diffrn_orient_matrix_UB_33      -0.0180230000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            93894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.497
_diffrn_reflns_theta_min         3.519
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00346(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8888
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0794P)^2^+1.7250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7397
_reflns_number_total             8888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00732h4.cif
_cod_data_source_block           cu_jnm130
_cod_depositor_comments
'Adding full bibliography for 1571426--1571436.cif.'
_cod_database_code               1571430
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.625
_shelx_estimated_absorpt_t_min   0.423
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-C41
 1.43 with sigma of 0.02
 C41-C42
 1.515 with sigma of 0.02
 C39A-C40A \\sim C39-C40
 with sigma of 0.02
 N4-C38 \\sim N4-C38A
 with sigma of 0.02
 N4-C38 \\sim N4A-C38
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C35-C38 \\sim C35A-C38
 with sigma of 0.04
 C35-N4 \\sim C35A-N4A
 with sigma of 0.02
 N4-C37 \\sim N4A-C37
 with sigma of 0.02
 N4-C39 \\sim N4-C39A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 N4-C38A \\sim N4A-C38A
 with sigma of 0.02
 N3-N4 \\sim N3-N4A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37
 with sigma of 0.04
 C35-C38A \\sim C35A-C38A
 with sigma of 0.04
 N4-C38 \\sim N4A-C38A
 with sigma of 0.02
 N3-C35 \\sim C35-C35A
 with sigma of 0.02
 N3-C35 \\sim N3-C35A
 with sigma of 0.02
 N4-C35 \\sim N4A-C35A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C40, C40A, C39A, C39, C38, C38A, N4A, N4, C35, C35A, N3, C36, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C42, C41, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=
 Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=FVAR(1)
 Sof(N4A)=Sof(C35A)=Sof(H35A)=Sof(H37A)=1-FVAR(2)
 Sof(N4)=Sof(C35)=Sof(H35)=Sof(H37)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C16(H16A,H16B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C38(H38A,H38B), C38A(H38C,H38D), C39(H39A,H39B), C39A(H39C,H39D), C40(H40A,
 H40B), C40A(H40C,H40D), C41(H41A,H41B)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C4(H4), C5(H5A), C6(H6A), C7(H7), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C35(H35), C35A(H35A), C36(H36), C37(H37),
 C37(H37A)
5.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
5.d Idealised tetrahedral OH refined as rotating group:
 O5(H5B)
;
_shelx_res_checksum              32495
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.611
_oxdiff_exptl_absorpt_empirical_full_min 0.640