Metallophilic interactions: observations of the shortest metallophilicinteractions between closed shell (d<sup>10</sup>d<sup>10</sup>, d<sup>10</sup>d<sup>8</sup>, d<sup>8</sup>d<sup>8</sup>) metal ions [MM' M = Hg(ii) and Pd(ii) and M' = Cu(i), Ag(i), Au(i), and Pd(ii)].
Raju, Saravanan; Singh, Harkesh B.; Butcher, Ray J.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9099–9117; doi:10.1039/d0dt01008a

data_7704624
_publ_section_title
;
 Metallophilic interactions: observations of the shortest
 metallophilicinteractions between closed shell
 (d<sup>10</sup>d<sup>10</sup>, d<sup>10</sup>d<sup>8</sup>,
 d<sup>8</sup>d<sup>8</sup>) metal ions [MM' M = Hg(ii) and Pd(ii) and M'
 = Cu(i), Ag(i), Au(i), and Pd(ii)].
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9099
_journal_page_last               9117
_journal_paper_doi               10.1039/d0dt01008a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C20 H18 Cu Hg N2 O S, Cl O4'
_chemical_formula_sum            'C20 H18 Cl Cu Hg N2 O5 S'
_chemical_formula_weight         698.00
_chemical_name_common            'C40 H36 Cl2 Cu2 Hg2 N4 O10 S2'
_chemical_name_systematic        'C40 H36 Cl2 Cu2 Hg2 N4 O10 S2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.154(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.9476(3)
_cell_length_b                   23.8594(4)
_cell_length_c                   25.8161(5)
_cell_measurement_reflns_used    20503
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1910
_cell_measurement_theta_min      1.8010
_cell_volume                     8481.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            12464
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.198
_diffrn_reflns_theta_min         2.339
_exptl_absorpt_coefficient_mu    8.495
_exptl_absorpt_correction_T_max  0.04356
_exptl_absorpt_correction_T_min  0.01870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_description       prism
_exptl_crystal_F_000             5344
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.075
_refine_diff_density_max         3.398
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         12464
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+9.8445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9117
_reflns_number_total             12464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01008a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7704622--7704632.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7704624
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54205