Exploiting reduced-symmetry ligands with pyridyl and imidazole donors to construct a second-generation stimuli-responsive heterobimetallic [PdPtL<sub>4</sub>]<sup>4+</sup> cage.
Pearcy, Aston C.; Lisboa, Lynn S.; Preston, Dan; Page, Nick B.; Lawrence, Tristan; Wright, L. James; Hartinger, Christian G.; Crowley, James D.; Chemical science 14 (2023) 8615–8623; doi:10.1039/d3sc01354e

data_1569524
_publ_section_title
;
 Exploiting reduced-symmetry ligands with pyridyl and imidazole donors to
 construct a second-generation stimuli-responsive heterobimetallic
 [PdPtL<sub>4</sub>]<sup>4+</sup> cage.
;
_journal_issue                   32
_journal_name_full               'Chemical science'
_journal_page_first              8615
_journal_page_last               8623
_journal_paper_doi               10.1039/d3sc01354e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C16 H24 N8 Pd, 2(B F4)'
_chemical_formula_sum            'C16 H24 B2 F8 N8 Pd'
_chemical_formula_weight         608.47
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2023-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2023-06-22 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.673(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9819(1)
_cell_length_b                   10.3824(1)
_cell_length_c                   14.2482(3)
_cell_measurement_reflns_used    8964
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.6660
_cell_measurement_theta_min      4.2480
_cell_volume                     1176.84(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9804
_diffrn_measured_fraction_theta_max 0.9804
_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    -92.00  -2.00   1.00    7.00    --  -42.04 125.00  90.00   90
  2  \w   -116.00 -18.00   1.00    7.00    --  -42.04 -38.00-180.00   98
  3  \w     18.00 116.00   1.00    7.00    --   42.04  38.00  30.00   98
  4  \w     28.00 133.00   1.00   28.00    --  104.32 -30.00-180.00  105
  5  \w     22.00 109.00   1.00   28.00    --  104.32 -95.00  90.00   87
  6  \w     28.00 133.00   1.00   28.00    --  104.32 -30.00 -90.00  105
  7  \w     31.00 117.00   1.00   28.00    --  104.32-125.00-180.00   86
  8  \w     76.00 178.00   1.00   28.00    --  104.32  30.00-150.00  102
  9  \w     28.00 137.00   1.00   28.00    --  104.32 -77.00-180.00  109
 10  \w   -118.00  -9.00   1.00    7.00    --  -42.04 -77.00 -60.00  109
 11  \w   -114.00 -14.00   1.00    7.00    --  -42.04 -57.00  90.00  100
 12  \w      1.00  83.00   1.00    7.00    --   42.04 -99.00 -30.00   82
 13  \w     75.00 177.00   1.00   28.00    --  104.32  61.00-120.00  102
 14  \w     52.00 178.00   1.00   28.00    --  104.32  15.00 120.00  126
 15  \w     22.00  51.00   1.00   28.00    --  104.32 -95.00 -30.00   29
 16  \w     52.00 178.00   1.00   28.00    --  104.32  15.00   0.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1038662000
_diffrn_orient_matrix_UB_12      0.1211795000
_diffrn_orient_matrix_UB_13      -0.0186381000
_diffrn_orient_matrix_UB_21      0.1431296000
_diffrn_orient_matrix_UB_22      -0.0856316000
_diffrn_orient_matrix_UB_23      -0.0309346000
_diffrn_orient_matrix_UB_31      -0.0789769000
_diffrn_orient_matrix_UB_32      0.0038518000
_diffrn_orient_matrix_UB_33      -0.1022404000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9900
_diffrn_reflns_theta_full        72.8136
_diffrn_reflns_theta_max         72.81
_diffrn_reflns_theta_min         6.15
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.155
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.7169
_exptl_crystal_description       irregular
_exptl_crystal_F_000             610.6729
_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.208
_refine_diff_density_max         1.2264
_refine_diff_density_min         -0.7323
_refine_diff_density_rms         0.1017
_refine_ls_d_res_high            0.8070
_refine_ls_d_res_low             7.1949
_refine_ls_goodness_of_fit_ref   1.0408
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0408
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+4.0006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -7
_reflns_number_gt                2298
_reflns_number_total             2301
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc01354e2.cif
_cod_data_source_block           TXLPdMI4
_cod_depositor_comments
'Adding full bibliography for 1569522--1569526.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1569524
_chemical_oxdiff_formula         'C16 H24 B2 F8 N8 Pd'
_chemical_oxdiff_usercomment     L1012
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C5(H5), C7(H7), C2(H2), C1(H1)
2.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C4(H4a,H4b,H4c)
;
_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 2.613
_oxdiff_exptl_absorpt_empirical_full_min 0.666