Manipulating metal-ligand binding in allosteric coordination complexes through ring strain.
Hu, Yiming; Wang, Fiona Yihan; Xie, Yi; Coleman, Benjamin D.; Stern, Charlotte L.; Mirkin, Chad A.; Chemical communications (Cambridge, England) 61 (2025) 1906–1909; doi:10.1039/d4cc06135g

data_7134151
_publ_section_title
;
 Manipulating metal-ligand binding in allosteric coordination complexes
 through ring strain.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1906
_journal_page_last               1909
_journal_paper_doi               10.1039/d4cc06135g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C34 H40 N5 P Pt S, 2(B F4)'
_chemical_formula_sum            'C34 H40 B2 F8 N5 P Pt S'
_chemical_formula_weight         950.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-18 deposited with the CCDC.	2025-01-01 downloaded from the CCDC.
;
_cell_angle_alpha                70.981(2)
_cell_angle_beta                 72.466(2)
_cell_angle_gamma                67.598(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6014(2)
_cell_length_b                   12.7257(3)
_cell_length_c                   16.4959(3)
_cell_measurement_reflns_used    23920
_cell_measurement_temperature    125(30)
_cell_measurement_theta_max      34.0570
_cell_measurement_theta_min      1.9540
_cell_volume                     1904.86(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      125(30)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.865
_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    -57.00 -15.00   0.50    1.40    --  -12.70 124.00  66.00   84
  2  \w     35.00  60.00   0.50    1.40    --  -12.70  57.00   0.00   50
  3  \w    -28.00  10.00   0.50    1.40    --  -12.70  57.00   0.00   76
  4  \w    -68.00 -26.00   0.50    1.40    --  -12.70 147.00-128.00   84
  5  \w     -1.00  86.00   0.50    1.40    --   13.95  57.00-150.00  174
  6  \w     -1.00  85.00   0.50    1.40    --   13.95  57.00 -30.00  172
  7  \w    -57.00  29.00   0.50    1.40    --   13.95 -57.00  60.00  172
  8  \w     12.00  37.00   0.50    1.40    --   13.95-124.00 -13.00   50
  9  \w     54.00  86.00   0.50    1.40    --   13.95-178.00-120.00   64
 10  \w     39.00  65.00   0.50    1.40    --   13.95-147.00-177.00   52
 11  \w     21.00  46.00   0.50    1.40    --   13.95 -99.00-150.00   50
 12  \w     -9.00  17.00   0.50    1.40    --   13.95 -99.00-150.00   52
 13  \w    -24.00   1.00   0.50    1.40    --  -12.70 -99.00   0.00   50
 14  \w    -24.00  14.00   0.50    1.40    --  -12.70 -99.00 150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0060404000
_diffrn_orient_matrix_UB_12      0.0096771000
_diffrn_orient_matrix_UB_13      0.0411839000
_diffrn_orient_matrix_UB_21      -0.0062729000
_diffrn_orient_matrix_UB_22      -0.0565853000
_diffrn_orient_matrix_UB_23      0.0210378000
_diffrn_orient_matrix_UB_31      0.0733849000
_diffrn_orient_matrix_UB_32      -0.0236648000
_diffrn_orient_matrix_UB_33      -0.0042866000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1561
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39457
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.847
_diffrn_reflns_theta_min         1.954
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       irregular
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.891
_refine_diff_density_min         -7.467
_refine_diff_density_rms         0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         13292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1434P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11341
_reflns_number_total             13292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06135g2.cif
_cod_data_source_block           fw-3-19-1_auto
_cod_depositor_comments
'Adding full bibliography for 7134148--7134154.cif.'
_cod_database_code               7134151
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N F B Pt'
_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
2. Rigid body (RIGU) restrains
 C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C30(H30A,H30B), C10(H10A,H10B), C9(H9A,H9B), C8(H8A,H8B),
 C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C14(H14), C15(H15), C31(H31), C28(H28), C27(H27), C19(H19),
 C12(H12), C16(H16), C17(H17), C23(H23), C22(H22), C5(H5), C1(H1), C21(H21),
 C20(H20), C2(H2), C4(H4), C3(H3)
3.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              63194
_shelx_hkl_checksum              31820
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.406
_oxdiff_exptl_absorpt_empirical_full_min 0.529