Experimental assignment of long-range magnetic communication through Pd & Pt metallophilic contacts.
Larsen, Emil M. H.; Bonde, Niels A.; Weihe, Høgni; Ollivier, Jacques; Vosch, Tom; Lohmiller, Thomas; Holldack, Karsten; Schnegg, Alexander; Perfetti, Mauro; Bendix, Jesper; Chemical science 14 (2023) 266–276; doi:10.1039/d2sc05201f

data_1568004
_publ_section_title
;
 Experimental assignment of long-range magnetic communication through Pd
 &amp; Pt metallophilic contacts.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              266
_journal_page_last               276
_journal_paper_doi               10.1039/d2sc05201f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C13 H16 Co N2 O6 Pd S4'
_chemical_formula_sum            'C13 H16 Co N2 O6 Pd S4'
_chemical_formula_weight         589.85
_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
_audit_creation_date             2022-06-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-16 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.171(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4637(4)
_cell_length_b                   12.3085(7)
_cell_length_c                   19.8273(11)
_cell_measurement_reflns_used    9704
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.803
_cell_measurement_theta_min      2.640
_cell_volume                     2062.36(19)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            88501
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.804
_diffrn_reflns_theta_min         2.641
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0910 before and 0.0581 after correction. The Ratio of minimum to maximum transmission is 0.7655. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.156
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         8243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+4.4711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7022
_reflns_number_total             8243
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05201f2.cif
_cod_data_source_block           d8v4413_0m_a
_cod_depositor_comments
'Adding full bibliography for 1567999--1568004.cif.'
_cod_database_code               1568004
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.734
_shelx_estimated_absorpt_t_min   0.425
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7)
1.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_olex2_exptl_crystal_mounting_method 'silicone grease on kapton loop'
_olex2_submission_special_instructions 'No special instructions were received'