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_1569456
_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 Br2 N6 Pd2 S, C H Cl3'
_chemical_formula_sum            'C40 H39 Br2 Cl3 N6 Pd2 S'
_chemical_formula_weight         1114.80
_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                 95.618(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.15286(19)
_cell_length_b                   18.9330(4)
_cell_length_c                   28.0248(7)
_cell_measurement_reflns_used    9395
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9429
_cell_measurement_theta_min      2.6750
_cell_volume                     4305.08(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -39.00   24.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2468   77.0000  -60.0000 63

  2 omega  -25.00    0.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2468  -99.0000 -120.0000 25

  3 omega  -17.00   20.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2468  -99.0000   60.0000 37

  4 omega  -20.00   20.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2468  -99.0000  120.0000 40

  5 omega  -33.00    5.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3406  -57.0000   90.0000 38

  6 omega  -21.00   49.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3406   19.0000 -120.0000 70

  7 omega   -2.00   73.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3406   38.0000  -90.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0240902000
_diffrn_orient_matrix_UB_12      -0.0357909000
_diffrn_orient_matrix_UB_13      -0.0032858000
_diffrn_orient_matrix_UB_21      -0.0290033000
_diffrn_orient_matrix_UB_22      -0.0001938000
_diffrn_orient_matrix_UB_23      0.0230443000
_diffrn_orient_matrix_UB_31      -0.0788471000
_diffrn_orient_matrix_UB_32      0.0109931000
_diffrn_orient_matrix_UB_33      -0.0102445000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            57722
_diffrn_reflns_point_group_measured_fraction_full 0.999
_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         2.731
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       prism
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+6.6600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8712
_reflns_number_total             9898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            asm226.cif
_cod_data_source_block           asm226
_cod_original_cell_volume        4305.07(17)
_cod_database_code               1569456
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Pd Br2 N6 C40 H40'
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C1S(H1S)
1.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C16(H16), C17(H17), C7(H7), C8(H8), C31(H31), C38(H38), C9(H9),
 C23(H23), C15(H15), C24(H24), C25(H25), C33(H33), C32(H32)
1.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C35(H35A,H35B,
 H35C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C28(H28A,H28B,H28C), C36(H36A,
 H36B,H36C)
;
_shelx_res_checksum              75415
_shelx_hkl_checksum              20182
_olex2_submission_special_instructions 'No special instructions were received'