Heterobimetallic contacts in statistical co-crystals of homoleptic coordination compounds with ligand-encoded H⋯F bonds: structure, photophysics and mechano-responsive properties.
Theiss, Tobias; Buss, Stefan; Maisuls, Iván; Block, Theresa; Kösters, Jutta; Pöttgen, Rainer; Strassert, Cristian A.; Chemical communications (Cambridge, England) 61 (2025) 1387–1390; doi:10.1039/d4cc03784g

data_7134091
_publ_section_title
;
 Heterobimetallic contacts in statistical co-crystals of homoleptic
 coordination compounds with ligand-encoded H&#x22ef;F bonds: structure,
 photophysics and mechano-responsive properties.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1387
_journal_page_last               1390
_journal_paper_doi               10.1039/d4cc03784g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C34 H29 F4 N5 O2 Pd0.51 Pt0.49'
_chemical_formula_weight         765.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   13.3921(2)
_cell_length_c                   13.4561(3)
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_cell_measurement_theta_min      2.16
_cell_volume                     5819.56(19)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Pilatus100K
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            71719
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.154
_diffrn_source                   'Mo Genix 3D VHF'
_exptl_absorpt_coefficient_mu    2.741
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_correction_T_min  0.5226
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       plate
_exptl_crystal_F_000             3052
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.00100(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0991P)^2^+9.7685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5944
_reflns_number_total             6944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03784g2.cif
_cod_data_source_block           Si42_100K_sadc2c_a
_cod_depositor_comments
'Adding full bibliography for 7134091--7134093.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7134091
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.525
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              7667
_shelx_hkl_checksum              75797