Molecular Switching through Chalcogen-Bond-Induced Isomerization of Binuclear (Diaminocarbene)PdII Complexes
Popov, Roman A.; Novikov, Alexander S.; Suslonov, Vitalii V.; Boyarskiy, Vadim P.; Inorganics 11 (2023) 255–; doi:10.3390/inorganics11060255

data_1569457
_publ_section_title
;
 Molecular Switching through Chalcogen-Bond-Induced Isomerization of
 Binuclear (Diaminocarbene)PdII Complexes
;
_journal_issue                   6
_journal_name_full               Inorganics
_journal_page_first              255
_journal_paper_doi               10.3390/inorganics11060255
_journal_volume                  11
_journal_year                    2023
_chemical_formula_moiety         'C39 H38 I2 N6 Pd2 S'
_chemical_formula_sum            'C39 H38 I2 N6 Pd2 S'
_chemical_formula_weight         1089.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.854(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6540(4)
_cell_length_b                   16.7752(3)
_cell_length_c                   15.3610(3)
_cell_measurement_reflns_used    8568
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.8860
_cell_measurement_theta_min      2.8240
_cell_volume                     3983.06(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -98.00  -72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5593 -178.0000 -180.0000 26

  2 omega  -42.00   42.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5593   57.0000   30.0000 84

  3 omega  -91.00   -1.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5593  -57.0000  150.0000 90

  4 omega  -33.00   -7.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5593  -57.0000  -90.0000 26

  5 omega  -59.00  -15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5593   19.0000  -30.0000 44

  6 omega  -22.00   10.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5593  -88.0000 -177.0000 32
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0304868000
_diffrn_orient_matrix_UB_12      -0.0182686000
_diffrn_orient_matrix_UB_13      0.0404829000
_diffrn_orient_matrix_UB_21      -0.0275577000
_diffrn_orient_matrix_UB_22      -0.0335680000
_diffrn_orient_matrix_UB_23      -0.0068487000
_diffrn_orient_matrix_UB_31      0.0203761000
_diffrn_orient_matrix_UB_32      -0.0181127000
_diffrn_orient_matrix_UB_33      -0.0281147000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23322
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.818
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         9143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+7.4430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7884
_reflns_number_total             9143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            asm217.cif
_cod_data_source_block           asm217
_cod_original_cell_volume        3983.08(17)
_cod_database_code               1569457
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C39 H38 Pd2 I2 N6 S'
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C23(H23), C38(H38), C24(H24), C25(H25), C32(H32), C33(H33), C8(H8),
 C31(H31), C39(H39), C15(H15), C9(H9), C16(H16), C17(H17)
1.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C27(H27A,H27B,H27C), C12(H12A,H12B,H12C), C28(H28A,H28B,H28C), C20(H20A,
 H20B,H20C)
;
_shelx_res_checksum              799
_shelx_hkl_checksum              15805
_olex2_submission_special_instructions 'No special instructions were received'