Geometrically unprecedented 3-, 5- and 7-membered Hg(ii)-Cu(i) and Hg(ii)-Ag(i) thiolate clusters: precursors to intermetallics.
Gupta, Geetika; Chaturvedi, Jyotsna; Bhattacharya, Subrato; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8932–8937; doi:10.1039/c4dt03500c

data_7034673
_publ_section_title
;
 Geometrically unprecedented 3-, 5- and 7-membered Hg(ii)-Cu(i) and
 Hg(ii)-Ag(i) thiolate clusters: precursors to intermetallics.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8932
_journal_page_last               8937
_journal_paper_doi               10.1039/c4dt03500c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C106 H93 Cu5 Hg2 P4 S9'
_chemical_formula_sum            'C106 H93 Ag0 Cu5 Hg2 O0 P4 S9'
_chemical_formula_weight         2498.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-25 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.248(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3852(6)
_cell_length_b                   16.4533(4)
_cell_length_c                   26.4195(9)
_cell_measurement_reflns_used    8575
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.8
_cell_volume                     10226.8(5)
_computing_cell_refinement       'CrysAlis Pro, Agilent Technologies'
_computing_data_collection       'CrysAlis Pro, Agilent Technologies'
_computing_data_reduction        'CrysAlis Pro, Agilent Technologies'
_computing_molecular_graphics    'Diamond Version 3.0'
_computing_publication_material  'WINGX V.1.70.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'XCalibur Eos, Oxford'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.1258
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            55195
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.85
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.303
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4952
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         4.615
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         23414
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1801
_refine_ls_R_factor_gt           0.0774
_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^)+(0.0685P)^2^+31.7105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                11069
_reflns_number_total             23414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03500c2.cif
_cod_data_source_block           hg-Cude
_cod_depositor_comments
'Adding full bibliography for 7034672--7034673.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7034673