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_1567999
_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_sum            'C20 H30 Cu3 N6 Na O4 S6'
_chemical_formula_weight         824.47
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc6z84k
_audit_creation_method           SHELXL-97
_audit_update_record
;
2003-04-07 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.568(4)
_cell_length_b                   10.610(4)
_cell_length_c                   30.314(6)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     6294(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SMART
_computing_molecular_graphics    'Siemens SHELXTL-PLUS'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker axs CCD1000'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            15395
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.796620
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.443
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.443
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                2419
_reflns_number_total             2874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2sc05201f2.cif
_cod_data_source_block           mp60m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567999--1568004.cif.
;
_cod_original_sg_symbol_H-M      Cmca
_cod_original_formula_sum        'C20 H30 Cu3 S6 Na O4 N6'
_cod_database_code               1567999