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_1571434
_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 Cu N6 O4, 2(C H4 O)'
_chemical_formula_sum            'C42 H46 Cl4 Cu N6 O6'
_chemical_formula_weight         936.19
_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             2020-03-25
_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                 97.503(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1316(3)
_cell_length_b                   10.8394(3)
_cell_length_c                   24.3849(7)
_cell_measurement_reflns_used    20320
_cell_measurement_temperature    170
_cell_measurement_theta_max      78.4060
_cell_measurement_theta_min      3.5480
_cell_volume                     2130.92(12)
_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    176.08 270.68   1.10   10.00    -- -105.12 -59.25 -99.92   86
  2  \w   -136.76 -26.76   1.10   10.00    -- -105.12  83.74  10.05  100
  3  \w   -136.76 -26.76   1.10   10.00    -- -105.12  83.74 170.05  100
  4  \w      3.93  99.63   1.10   10.00    --   20.69  59.25 159.92   87
  5  \w    176.08 270.68   1.10   10.00    -- -105.12 -59.25 100.08   86
  6  \w    176.08 270.68   1.10   10.00    -- -105.12 -59.25-139.92   86
  7  \w    -26.23  72.77   1.10   10.00    --   50.69 -83.74  29.95   90
  8  \w   -136.76 -26.76   1.10   10.00    -- -105.12  83.74 -69.95  100
  9  \w    176.08 270.68   1.10   10.00    -- -105.12 -59.25  20.08   86
 10  \w    176.08 270.68   1.10   10.00    -- -105.12 -59.25 -59.92   86
 11  \w      3.93  99.63   1.10   10.00    --   20.69  59.25  69.92   87
 12  \w   -136.76 -26.76   1.10   10.00    -- -105.12  83.74-149.95  100
 13  \w   -136.76 -26.76   1.10   10.00    -- -105.12  83.74  90.05  100
 14  \w   -136.76 -26.76   1.10   10.00    -- -105.12  83.74 -29.95  100
 15  \w    176.08 270.68   1.10   10.00    -- -105.12 -59.25 140.08   86
 16  \w    176.08 271.78   1.10   10.00    -- -105.12 -59.25 -19.92   87
 17  \w    176.08 270.68   1.10   10.00    -- -105.12 -59.25-179.92   86
 18  \w   -136.76 -26.76   1.10   10.00    -- -105.12  83.74 130.05  100
 19  \w   -136.76 -26.76   1.10   10.00    -- -105.12  83.74-109.95  100
 20  \w   -136.76 -25.66   1.10   10.00    -- -105.12  83.74  50.05  101
 21  \w    -26.23  72.77   1.10   10.00    --   50.69 -83.74 131.95   90
 22  \f   -174.27   9.43   1.10   10.00 -25.56-105.12  31.50    --   167
 23  \w    191.08 285.68   1.10   10.00    --  -90.12 -59.25 -69.92   86
 24  \w    -26.23  72.77   1.10   10.00    --   50.69 -83.74-126.05   90
 25  \f    -64.08 118.52   1.10   10.00  33.24  50.69  59.25    --   166
 26  \f   -135.28 195.82   1.10   10.00 -96.36-105.12 -31.50    --   301
 27  \w      3.93  99.63   1.10   10.00    --   20.69  59.25-110.08   87
 28  \f    -47.92 135.78   1.10   10.00 -87.79-105.12 -59.25    --   167
 29  \w    191.08 285.68   1.10   10.00    --  -90.12 -59.25-159.92   86
 30  \w    191.08 285.68   1.10   10.00    --  -90.12 -59.25 110.08   86
 31  \w    -26.23  71.67   1.10   10.00    --   50.69 -83.74 -24.05   89
 32  \f   -339.92  19.78   1.10   10.00 -72.79 -90.12 -59.25    --   327
 33  \w     33.93 128.53   1.10   10.00    --   50.69  59.25 132.92   86
 34  \w    206.08 300.68   1.10   10.00    --  -75.12 -59.25 -69.92   86
 35  \w    -26.23  72.77   1.10   10.00    --   50.69 -83.74 -75.05   90
 36  \w    191.08 285.68   1.10   10.00    --  -90.12 -59.25  20.08   86
 37  \f   -339.92  19.78   1.10   10.00 -57.79 -75.12 -59.25    --   327
 38  \f   -339.92  19.78   1.10   10.00 -19.37  60.12 -59.25    --   327
;
_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      -0.0413081000
_diffrn_orient_matrix_UB_12      -0.0029148000
_diffrn_orient_matrix_UB_13      -0.0634490000
_diffrn_orient_matrix_UB_21      0.0051030000
_diffrn_orient_matrix_UB_22      -0.1420925000
_diffrn_orient_matrix_UB_23      0.0011856000
_diffrn_orient_matrix_UB_31      -0.1865055000
_diffrn_orient_matrix_UB_32      -0.0032149000
_diffrn_orient_matrix_UB_33      0.0055767000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            79116
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.657
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44744
_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 blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       prism
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0934P)^2^+1.4214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3237
_reflns_number_total             3763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00732h4.cif
_cod_data_source_block           cu_jnm034
_cod_depositor_comments
'Adding full bibliography for 1571426--1571436.cif.'
_cod_database_code               1571434
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C42Cl4CuN6O6H40 '
_shelx_estimated_absorpt_t_max   0.845
_shelx_estimated_absorpt_t_min   0.421
_reflns_odcompleteness_completeness 98.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     78.73
_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
 O3A-C21A \\sim O3-C21
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3A) = Uanis(O3)
Uanis(C21A) = Uanis(C21)
4. Others
 Sof(O3A)=Sof(H3AA)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(O3)=Sof(H3A)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
5.a Riding coordinates:
 N3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17)
5.d Tetrahedral OH refined with riding coordinates:
 O3(H3A), O3A(H3AA)
5.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F)
;
_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 1.824
_oxdiff_exptl_absorpt_empirical_full_min 0.668