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_7120992
_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         'C43 H46 Au3 B Br3 F12 N7'
_chemical_formula_sum            'C43 H46 Au3 B Br3 F12 N7'
_chemical_formula_weight         1730.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     Patterson
_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             2017-09-29T09:48:12-00:00
_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                 91.372(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6281(6)
_cell_length_b                   15.3378(5)
_cell_length_c                   18.8338(3)
_cell_measurement_reflns_used    10092
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      26.951
_cell_measurement_theta_min      2.539
_cell_measurement_wavelength     0.71073
_cell_volume                     5090.8(3)
_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      198(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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      0.046244
_diffrn_orient_matrix_UB_12      0.02838
_diffrn_orient_matrix_UB_13      0.021351
_diffrn_orient_matrix_UB_21      -0.008692
_diffrn_orient_matrix_UB_22      0.052061
_diffrn_orient_matrix_UB_23      -0.031107
_diffrn_orient_matrix_UB_31      -0.031715
_diffrn_orient_matrix_UB_32      0.027113
_diffrn_orient_matrix_UB_33      0.037381
_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  0.0801
_diffrn_reflns_av_unetI/netI     0.05
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83215
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.951
_diffrn_reflns_theta_min         2.539
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.062
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.561
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10982
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+28.3035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.093
_reflns_Friedel_coverage         0
_reflns_number_gt                7970
_reflns_number_total             10982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08710a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7120991--7120992.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7120992