Synthesis of the molecular amalgam [{AuHg2(o-C6F4)3}{Hg3(o-C6F4)3}](-): a rare example of a heterometallic homoleptic metallacycle.
Lasanta, Tania; López-de-Luzuriaga, José M; Monge, Miguel; Olmos, M. Elena; Pascual, David; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6334–6338; doi:10.1039/c6dt00934d

data_7038809
_publ_section_title
;
 Synthesis of the molecular amalgam [{AuHg2(o-C6F4)3}{Hg3(o-C6F4)3}](-): a
 rare example of a heterometallic homoleptic metallacycle.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6334
_journal_page_last               6338
_journal_paper_doi               10.1039/c6dt00934d
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C6 H18 Au P2, C36 Au F24 Hg5'
_chemical_formula_sum            'C42 H18 Au2 F24 Hg5 P2'
_chemical_formula_weight         2437.39
_chemical_name_common            DP172
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2015-10-02T10:33:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-10-02 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.232(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8022(12)
_cell_length_b                   16.7195(9)
_cell_length_c                   13.2363(4)
_cell_measurement_reflns_used    4241
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      1.54
_cell_measurement_wavelength     0.71073
_cell_volume                     4792.9(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.404529E-1
_diffrn_orient_matrix_UB_12      -0.287219E-1
_diffrn_orient_matrix_UB_13      -0.185721E-1
_diffrn_orient_matrix_UB_21      0.213838E-1
_diffrn_orient_matrix_UB_22      -0.516118E-1
_diffrn_orient_matrix_UB_23      -0.37505E-2
_diffrn_orient_matrix_UB_31      0.61874E-2
_diffrn_orient_matrix_UB_32      -0.94105E-2
_diffrn_orient_matrix_UB_33      0.772536E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36348
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.54
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    22.245
_exptl_absorpt_correction_T_max  27.45
_exptl_absorpt_correction_T_min  1.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4296
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.414
_refine_diff_density_min         -3.535
_refine_diff_density_rms         0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.403
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5469
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.39
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+981.0213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                4583
_reflns_number_total             5469
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6dt00934d2.cif
_cod_data_source_block           t63
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038809.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7038809