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_1568000
_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         'C18 H22 N2 Ni O4 Pd S4'
_chemical_formula_sum            'C18 H22 N2 Ni O4 Pd S4'
_chemical_formula_weight         623.72
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-01
_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                 97.378(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7142(7)
_cell_length_b                   18.2617(16)
_cell_length_c                   13.1518(12)
_cell_measurement_reflns_used    4269
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.081
_cell_measurement_theta_min      2.231
_cell_volume                     2313.8(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0972
_diffrn_reflns_av_unetI/netI     0.0502
_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       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15895
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.230
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.8809.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0204P)^2^+2.6204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1583
_reflns_number_total             2050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05201f2.cif
_cod_data_source_block           mo_d8v4845_0m_a
_cod_depositor_comments
'Adding full bibliography for 1567999--1568004.cif.'
_cod_database_code               1568000
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.605
_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:
 C00A(H00A), C00D(H00E), C00E(H00F), C00F(H00G), C00G(H00H), C00H(H00I)
2.b Idealised Me refined as rotating group:
 C00B(H00B,H00C,H00D), C00I(H00J,H00K,H00L)
;
_shelx_res_checksum              92350
_shelx_hkl_checksum              24013
_olex2_submission_special_instructions 'No special instructions were received'