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_1571436
_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, C H4 O'
_chemical_formula_sum            'C41 H42 Cl4 N6 O5 Zn'
_chemical_formula_weight         905.97
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-18
_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                90
_cell_angle_beta                 97.599(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7461(3)
_cell_length_b                   14.5959(3)
_cell_length_c                   19.2358(3)
_cell_measurement_reflns_used    75342
_cell_measurement_temperature    170
_cell_measurement_theta_max      78.7240
_cell_measurement_theta_min      2.3640
_cell_volume                     4103.81(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_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    8.00    -- -105.12  83.74-109.95  111
  2  \w    176.08 271.08   1.00    8.00    -- -105.12 -59.25 -59.92   95
  3  \w    176.08 271.08   1.00    8.00    -- -105.12 -59.25 140.08   95
  4  \f   -339.92  20.08   1.00    8.00 -57.79 -75.12 -59.25    --   360
  5  \w    176.08 271.08   1.00    8.00    -- -105.12 -59.25  60.08   95
  6  \w   -136.76 -25.76   1.00    8.00    -- -105.12  83.74  50.05  111
  7  \w    176.08 271.08   1.00    8.00    -- -105.12 -59.25 -19.92   95
  8  \w    -26.23  72.77   1.00    8.00    --   50.69 -83.74  29.95   99
  9  \w    176.08 271.08   1.00    8.00    -- -105.12 -59.25-179.92   95
 10  \w    176.08 271.08   1.00    8.00    -- -105.12 -59.25  20.08   95
 11  \w      3.93  99.93   1.00    8.00    --   20.69  59.25  69.92   96
 12  \w    176.08 271.08   1.00    8.00    -- -105.12 -59.25 100.08   95
 13  \w    176.08 272.08   1.00    8.00    -- -105.12 -59.25 -99.92   96
 14  \w    -26.23  72.77   1.00    8.00    --   50.69 -83.74-126.05   99
 15  \w   -136.76 -25.76   1.00    8.00    -- -105.12  83.74 170.05  111
 16  \w     18.93 114.93   1.00    8.00    --   35.69  59.25 159.92   96
 17  \w   -136.76 -25.76   1.00    8.00    -- -105.12  83.74  10.05  111
 18  \f   -339.92  20.08   1.00    8.00 -87.79-105.12 -59.25    --   360
 19  \w   -136.76 -25.76   1.00    8.00    -- -105.12  83.74 130.05  111
 20  \w   -136.76 -25.76   1.00    8.00    -- -105.12  83.74 -29.95  111
 21  \w     33.93 129.93   1.00    8.00    --   50.69  59.25 -74.08   96
 22  \w   -136.76 -25.76   1.00    8.00    -- -105.12  83.74  90.05  111
 23  \w   -136.76 -25.76   1.00    8.00    -- -105.12  83.74 -69.95  111
 24  \w   -136.76 -25.76   1.00    8.00    -- -105.12  83.74-149.95  111
 25  \w      3.93  99.93   1.00    8.00    --   20.69  59.25-110.08   96
 26  \f    -10.27 349.73   1.00    8.00 -25.56-105.12  31.50    --   360
 27  \f   -339.92  20.08   1.00    8.00 -72.79 -90.12 -59.25    --   360
 28  \w     33.93 129.93   1.00    8.00    --   50.69  59.25 -20.08   96
 29  \f   -349.73  10.27   1.00    8.00 -96.36-105.12 -31.50    --   360
 30  \w     33.93 129.93   1.00    8.00    --   50.69  59.25-176.08   96
 31  \w     33.93 129.93   1.00    8.00    --   50.69  59.25-125.08   96
 32  \w     33.93 129.93   1.00    8.00    --   50.69  59.25  30.92   96
 33  \w     33.93 129.93   1.00    8.00    --   50.69  59.25  81.92   96
 34  \w      3.93  99.93   1.00    8.00    --   20.69  59.25 -20.08   96
 35  \w     33.93 129.93   1.00    8.00    --   50.69  59.25 132.92   96
 36  \w     43.36 138.36   1.00    8.00    --   60.12  59.25-110.08   95
 37  \w     43.36 138.36   1.00    8.00    --   60.12  59.25 -20.08   95
 38  \w    -26.23  72.77   1.00    8.00    --   50.69 -83.74 131.95   99
 39  \w     43.36 138.36   1.00    8.00    --   60.12  59.25  69.92   95
 40  \w     18.93 114.93   1.00    8.00    --   35.69  59.25 -20.08   96
 41  \w    191.08 286.08   1.00    8.00    --  -90.12 -59.25-159.92   95
 42  \w    191.08 286.08   1.00    8.00    --  -90.12 -59.25 110.08   95
 43  \w    191.08 286.08   1.00    8.00    --  -90.12 -59.25  20.08   95
 44  \w    191.08 287.08   1.00    8.00    --  -90.12 -59.25 -69.92   96
 45  \w    -26.23  72.77   1.00    8.00    --   50.69 -83.74  80.95   99
 46  \w     18.93 114.93   1.00    8.00    --   35.69  59.25  69.92   96
 47  \w     18.93 114.93   1.00    8.00    --   35.69  59.25-110.08   96
 48  \w     43.36 138.36   1.00    8.00    --   60.12  59.25 159.92   95
 49  \w    206.08 301.08   1.00    8.00    --  -75.12 -59.25 110.08   95
 50  \w      3.93  99.93   1.00    8.00    --   20.69  59.25 159.92   96
 51  \w    206.08 301.08   1.00    8.00    --  -75.12 -59.25-159.92   95
 52  \w    206.08 301.08   1.00    8.00    --  -75.12 -59.25  20.08   95
 53  \f    -20.08 339.92   1.00    8.00  33.24  50.69  59.25    --   360
 54  \w    206.08 301.08   1.00    8.00    --  -75.12 -59.25 -69.92   95
 55  \f    -10.27 349.73   1.00    8.00  42.06  50.69  31.50    --   360
;
_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      -0.0161702000
_diffrn_orient_matrix_UB_12      -0.0328216000
_diffrn_orient_matrix_UB_13      -0.0767294000
_diffrn_orient_matrix_UB_21      0.0297899000
_diffrn_orient_matrix_UB_22      0.0945288000
_diffrn_orient_matrix_UB_23      -0.0244427000
_diffrn_orient_matrix_UB_31      0.0998480000
_diffrn_orient_matrix_UB_32      -0.0335742000
_diffrn_orient_matrix_UB_33      0.0061467000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_unetI/netI     0.0259
_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            226781
_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         74.498
_diffrn_reflns_theta_min         3.559
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0921P)^2^+3.1411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7625
_reflns_number_total             8387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00732h4.cif
_cod_data_source_block           cu_jnm038
_cod_depositor_comments
'Adding full bibliography for 1571426--1571436.cif.'
_cod_database_code               1571436
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         ZnC41H40Cl4N4O6
_shelx_estimated_absorpt_t_max   0.528
_shelx_estimated_absorpt_t_min   0.322
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     78.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.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), C39(H39A,H39B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5A), C6(H6A), 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), C36(H36), C37(H37)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5B)
;
_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 2.320
_oxdiff_exptl_absorpt_empirical_full_min 0.611