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_1571431
_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         'C39 H36 Cl4 Cu N6 O4'
_chemical_formula_sum            'C39 H36 Cl4 Cu N6 O4'
_chemical_formula_weight         858.08
_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
_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                 90.584(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7971(5)
_cell_length_b                   8.3133(2)
_cell_length_c                   21.5270(6)
_cell_measurement_reflns_used    35660
_cell_measurement_temperature    170
_cell_measurement_theta_max      75.5000
_cell_measurement_theta_min      1.9070
_cell_volume                     3900.62(17)
_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 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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.00
_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    176.08 269.88   1.40   10.00    -- -105.12 -59.25 -59.92   67
  2  \w    176.08 269.88   1.40   10.00    -- -105.12 -59.25  20.08   67
  3  \f   -339.92  19.88   1.40   10.00 -57.79 -75.12 -59.25    --   257
  4  \w   -136.76 -27.56   1.40   10.00    -- -105.12  83.74 130.05   78
  5  \w    176.08 269.88   1.40   10.00    -- -105.12 -59.25  60.08   67
  6  \w    176.08 269.88   1.40   10.00    -- -105.12 -59.25 100.08   67
  7  \w    -26.23  70.37   1.40   10.00    --   50.69 -83.74-177.05   69
  8  \w    176.08 269.88   1.40   10.00    -- -105.12 -59.25 -19.92   67
  9  \w   -136.76 -27.56   1.40   10.00    -- -105.12  83.74  50.05   78
 10  \w      3.93  99.13   1.40   10.00    --   20.69  59.25  69.92   68
 11  \w   -136.76 -27.56   1.40   10.00    -- -105.12  83.74  10.05   78
 12  \f   -339.92  19.88   1.40   10.00 -87.79-105.12 -59.25    --   257
 13  \w    176.08 269.88   1.40   10.00    -- -105.12 -59.25 -99.92   67
 14  \w     33.93 127.73   1.40   10.00    --   50.69  59.25 132.92   67
 15  \w    176.08 269.88   1.40   10.00    -- -105.12 -59.25-139.92   67
 16  \w   -136.76 -27.56   1.40   10.00    -- -105.12  83.74  90.05   78
 17  \w    176.08 269.88   1.40   10.00    -- -105.12 -59.25-179.92   67
 18  \w    176.08 269.88   1.40   10.00    -- -105.12 -59.25 140.08   67
 19  \w   -136.76 -27.56   1.40   10.00    -- -105.12  83.74 -69.95   78
 20  \w   -136.76 -27.56   1.40   10.00    -- -105.12  83.74-149.95   78
 21  \f    -14.27 216.73   1.40   10.00 -25.56-105.12  31.50    --   165
 22  \f   -339.92  19.88   1.40   10.00 -72.79 -90.12 -59.25    --   257
 23  \f   -349.73   8.67   1.40   10.00 -96.36-105.12 -31.50    --   256
 24  \w     43.36 137.16   1.40   10.00    --   60.12  59.25 159.92   67
 25  \w     43.36 137.16   1.40   10.00    --   60.12  59.25  69.92   67
 26  \w   -136.76 -27.56   1.40   10.00    -- -105.12  83.74 170.05   78
 27  \w   -136.76 -27.56   1.40   10.00    -- -105.12  83.74 -29.95   78
 28  \w   -136.76 -27.56   1.40   10.00    -- -105.12  83.74-109.95   78
 29  \w    -26.23  70.37   1.40   10.00    --   50.69 -83.74 131.95   69
 30  \w     18.93 114.13   1.40   10.00    --   35.69  59.25  69.92   68
 31  \w    -26.23  70.37   1.40   10.00    --   50.69 -83.74-126.05   69
 32  \w     18.93 114.13   1.40   10.00    --   35.69  59.25 159.92   68
 33  \w    191.08 284.88   1.40   10.00    --  -90.12 -59.25 110.08   67
 34  \w    191.08 284.88   1.40   10.00    --  -90.12 -59.25  20.08   67
 35  \w      3.93  99.13   1.40   10.00    --   20.69  59.25 159.92   68
 36  \w    206.08 299.88   1.40   10.00    --  -75.12 -59.25 110.08   67
 37  \w    206.08 299.88   1.40   10.00    --  -75.12 -59.25  20.08   67
 38  \w     33.93 127.73   1.40   10.00    --   50.69  59.25-176.08   67
 39  \w    -26.23  70.37   1.40   10.00    --   50.69 -83.74  80.95   69
 40  \f    -20.08 339.72   1.40   10.00  33.24  50.69  59.25    --   257
 41  \w    191.08 284.88   1.40   10.00    --  -90.12 -59.25 -69.92   67
 42  \w    191.08 284.88   1.40   10.00    --  -90.12 -59.25-159.92   67
 43  \w     33.93 127.73   1.40   10.00    --   50.69  59.25  81.92   67
 44  \f    -10.27 348.13   1.40   10.00  42.06  50.69  31.50    --   256
 45  \w    -26.23  70.37   1.40   10.00    --   50.69 -83.74 -75.05   69
 46  \f    -10.27 348.13   1.40   10.00  42.06  50.69  31.50    --   256
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1367
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            183242
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         4.056
_exptl_absorpt_coefficient_mu    3.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56777
_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            'light violet'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       prism
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00052(10)
_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   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6885
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+3.1883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5683
_reflns_number_total             6885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00732h4.cif
_cod_data_source_block           jnm43
_cod_depositor_comments
'Adding full bibliography for 1571426--1571436.cif.'
_cod_database_code               1571431
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 H6-N6 \\sim H5-N5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O4)
4.a Riding coordinates:
 N5(H5)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C27(H27A,H27B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31),
  C32(H32), C36(H36), C37(H37), C38(H38)
;
_shelx_res_checksum              11017
_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
;