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_1571433
_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         'C44 H50 Cl4 Mg N6 O6'
_chemical_formula_sum            'C44 H50 Cl4 Mg N6 O6'
_chemical_formula_weight         925.01
_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             2021-02-16
_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                 108.489(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.50360(10)
_cell_length_b                   21.7792(3)
_cell_length_c                   12.8123(2)
_cell_measurement_reflns_used    12645
_cell_measurement_temperature    170
_cell_measurement_theta_max      78.6990
_cell_measurement_theta_min      4.0560
_cell_volume                     2250.38(6)
_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 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    191.08 286.08   1.00   21.30    --  -90.12 -59.25 110.08   95
  2  \w   -136.76 -25.76   1.00   25.00    -- -105.12  83.74 130.05  111
  3  \w   -136.76 -25.76   1.00   25.00    -- -105.12  83.74 -29.95  111
  4  \w    191.08 286.08   1.00   21.30    --  -90.12 -59.25  20.08   95
  5  \w    176.08 272.08   1.00   25.00    -- -105.12 -59.25-139.92   96
  6  \w      3.93  99.93   1.00   15.00    --   20.69  59.25 159.92   96
  7  \w    176.08 271.08   1.00   25.00    -- -105.12 -59.25 -59.92   95
  8  \w      3.93  99.93   1.00   15.00    --   20.69  59.25  69.92   96
  9  \w   -136.76 -25.76   1.00   25.00    -- -105.12  83.74-109.95  111
 10  \w    176.08 271.08   1.00   25.00    -- -105.12 -59.25 -19.92   95
 11  \w    -26.23  72.77   1.00   16.00    --   50.69 -83.74 -75.05   99
 12  \w   -136.76 -25.76   1.00   25.00    -- -105.12  83.74 -69.95  111
 13  \w   -136.76 -25.76   1.00   25.00    -- -105.12  83.74  90.05  111
 14  \w    -26.23  72.77   1.00   16.00    --   50.69 -83.74  29.95   99
 15  \f   -160.88 148.13   1.00   25.00 -25.56-105.12  31.50    --   309
 16  \w      3.93  99.93   1.00   15.00    --   20.69  59.25 -20.08   96
 17  \w   -136.76 -26.76   1.00   25.00    -- -105.12  83.74  50.05  110
 18  \w    191.08 286.08   1.00   21.30    --  -90.12 -59.25-159.92   95
 19  \w   -136.76 -25.76   1.00   25.00    -- -105.12  83.74-149.95  111
 20  \w    176.08 271.08   1.00   25.00    -- -105.12 -59.25 100.08   95
 21  \w    -26.23  72.77   1.00   16.00    --   50.69 -83.74 131.95   99
 22  \w    176.08 271.08   1.00   25.00    -- -105.12 -59.25  20.08   95
 23  \w   -136.76 -25.76   1.00   25.00    -- -105.12  83.74  10.05  111
;
_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      0.0297865000
_diffrn_orient_matrix_UB_12      0.0687946000
_diffrn_orient_matrix_UB_13      0.0267621000
_diffrn_orient_matrix_UB_21      0.1010983000
_diffrn_orient_matrix_UB_22      -0.0161324000
_diffrn_orient_matrix_UB_23      0.1194725000
_diffrn_orient_matrix_UB_31      0.1594282000
_diffrn_orient_matrix_UB_32      -0.0026933000
_diffrn_orient_matrix_UB_33      -0.0327142000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45917
_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         68.232
_diffrn_reflns_theta_min         4.060
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75800
_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    1.365
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0489P)^2^+0.7698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3539
_reflns_number_total             4132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00732h4.cif
_cod_data_source_block           cu_jnm106
_cod_depositor_comments
'Adding full bibliography for 1571426--1571436.cif.'
_cod_database_code               1571433
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.756
_shelx_estimated_absorpt_t_min   0.588
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     78.82
_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. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 C21-H3
 1.905966 with sigma of 0.02
 Mg1-H3
 2.667649 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C21 \\sim C22: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
4.b 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)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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 1.247
_oxdiff_exptl_absorpt_empirical_full_min 0.757