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_1571428
_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 H46 Cl4 Mg N6 O6'
_chemical_formula_sum            'C42 H46 Cl4 Mg N6 O6'
_chemical_formula_weight         896.96
_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             2020-09-11
_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                 107.4270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.48440(10)
_cell_length_b                   20.9466(2)
_cell_length_c                   12.84190(10)
_cell_measurement_reflns_used    18603
_cell_measurement_temperature    170
_cell_measurement_theta_max      78.6040
_cell_measurement_theta_min      4.1740
_cell_volume                     2177.50(4)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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   15.00    -- -105.12  83.74 -29.95  111
  2  \w    176.08 271.08   1.00   15.00    -- -105.12 -59.25 -99.92   95
  3  \w    176.08 271.08   1.00   15.00    -- -105.12 -59.25  20.08   95
  4  \w   -136.76 -25.76   1.00   15.00    -- -105.12  83.74-149.95  111
  5  \w      3.93  99.93   1.00   15.00    --   20.69  59.25  69.92   96
  6  \w    176.08 271.08   1.00   15.00    -- -105.12 -59.25-139.92   95
  7  \w   -136.76 -25.76   1.00   15.00    -- -105.12  83.74  90.05  111
  8  \w      3.93  99.93   1.00   15.00    --   20.69  59.25 159.92   96
  9  \w    176.08 271.08   1.00   15.00    -- -105.12 -59.25 -19.92   95
 10  \w    176.08 271.08   1.00   15.00    -- -105.12 -59.25  60.08   95
 11  \w    176.08 271.08   1.00   15.00    -- -105.12 -59.25-179.92   95
 12  \w    -26.23  72.77   1.00   15.00    --   50.69 -83.74 131.95   99
 13  \w   -136.76 -25.76   1.00   15.00    -- -105.12  83.74  10.05  111
 14  \w   -136.76 -25.76   1.00   15.00    -- -105.12  83.74 170.05  111
 15  \w   -136.76 -25.76   1.00   15.00    -- -105.12  83.74 130.05  111
 16  \w    191.08 286.08   1.00   15.00    --  -90.12 -59.25 110.08   95
 17  \w   -136.76 -25.76   1.00   15.00    -- -105.12  83.74-109.95  111
 18  \w   -136.76 -25.76   1.00   15.00    -- -105.12  83.74  50.05  111
 19  \w    176.08 271.08   1.00   15.00    -- -105.12 -59.25 -59.92   95
 20  \w   -136.76 -25.76   1.00   15.00    -- -105.12  83.74 -69.95  111
 21  \w    176.08 271.08   1.00   15.00    -- -105.12 -59.25 140.08   95
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0844795000
_diffrn_orient_matrix_UB_12      -0.0631585000
_diffrn_orient_matrix_UB_13      0.0473560000
_diffrn_orient_matrix_UB_21      0.0963709000
_diffrn_orient_matrix_UB_22      0.0349907000
_diffrn_orient_matrix_UB_23      0.1053506000
_diffrn_orient_matrix_UB_31      -0.1406391000
_diffrn_orient_matrix_UB_32      -0.0139726000
_diffrn_orient_matrix_UB_33      0.0497304000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40598
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.260
_diffrn_reflns_theta_min         4.180
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70072
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0738P)^2^+0.7125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4314
_reflns_number_total             4696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00732h4.cif
_cod_data_source_block           cu_jnm056
_cod_depositor_comments
'Adding full bibliography for 1571426--1571436.cif.'
_cod_database_code               1571428
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.580
_shelx_estimated_absorpt_t_min   0.375
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     79.01
_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
 O3-H3
 0.87 with sigma of 0.01
 C20-H3
 1.889432 with sigma of 0.02
 Mg1-H3
 2.613869 with sigma of 0.02
3.a Riding coordinates:
 N3(H3A)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
3.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.758