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_7034672
_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_sum            'C97.4 H81.4 Ag3 Cl0.6 Hg2 P3 S7'
_chemical_formula_weight         2315.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-13 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                68.901(7)
_cell_angle_beta                 71.772(7)
_cell_angle_gamma                61.000(9)
_cell_formula_units_Z            2
_cell_length_a                   17.0142(14)
_cell_length_b                   17.3392(15)
_cell_length_c                   20.1081(14)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3201
_cell_measurement_theta_min      2.9841
_cell_volume                     4770.5(8)
_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(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_device_type  'XCalibur Eos, Oxford'
_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  0.0828
_diffrn_reflns_av_sigmaI/netI    0.1581
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30216
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    4.076
_exptl_absorpt_correction_T_max  0.4188
_exptl_absorpt_correction_T_min  0.3966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro, Agilent Technologies'
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.202
_refine_diff_density_min         -1.974
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         18543
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0851P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                8690
_reflns_number_total             20311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03500c2.cif
_cod_data_source_block           Hg-Ag-Tr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 7034672--7034673.cif.
;
_cod_original_cell_volume        4770.5(7)
_cod_original_formula_sum        'C97.40 H81.40 Ag3 Cl0.60 Hg2 P3 S7'
_cod_database_code               7034672