Lead encapsulation by a golden clamp through multiple electrostatic, metallophilic, hydrogen bonding and weak interactions.
Echeverría, Raquel; López-de-Luzuriaga, José M; Monge, Miguel; Moreno, Sonia; Olmos, M. Elena; Rodríguez-Castillo, María; Chemical communications (Cambridge, England) 54 (2018) 295–298; doi:10.1039/c7cc08710a

data_7120991
_publ_section_title
;
 Lead encapsulation by a golden clamp through multiple electrostatic,
 metallophilic, hydrogen bonding and weak interactions.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              295
_journal_page_last               298
_journal_paper_doi               10.1039/c7cc08710a
_journal_volume                  54
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H20 Au3 B2 Br3 F12 N12 Pb'
_chemical_formula_sum            'C36 H20 Au3 B2 Br3 F12 N12 Pb'
_chemical_formula_weight         1908.08
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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      2.4.3
_audit_creation_date             2017-10-06T10:07:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   13.2426(2)
_cell_length_b                   13.2426(2)
_cell_length_c                   35.7164(8)
_cell_measurement_reflns_used    6323
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.073
_cell_measurement_theta_min      3.129
_cell_measurement_wavelength     0.71073
_cell_volume                     5424.31(17)
_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-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.968
_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_UB_11      -0.053244
_diffrn_orient_matrix_UB_12      -0.078025
_diffrn_orient_matrix_UB_13      0.011331
_diffrn_orient_matrix_UB_21      0.031446
_diffrn_orient_matrix_UB_22      0.03203
_diffrn_orient_matrix_UB_23      0.025405
_diffrn_orient_matrix_UB_31      -0.061477
_diffrn_orient_matrix_UB_32      0.022122
_diffrn_orient_matrix_UB_33      0.003181
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            70596
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.073
_diffrn_reflns_theta_min         3.129
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.472
_exptl_absorpt_correction_T_max  0.311
_exptl_absorpt_correction_T_min  0.241
_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    2.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+20.7830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0
_reflns_number_gt                3250
_reflns_number_total             4287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08710a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7120991--7120992.cif.'
_cod_original_cell_volume        5424.3(2)
_cod_database_code               7120991