Calixarene-based alkynyl-bridged gold(i) isocyanide and phosphine complexes as building motifs for the construction of chemosensors and supramolecular architectures
Hau, Franky Ka-Wah; Cheung, Kai-Leung; Zhu, Nianyong; Yam, Vivian Wing-Wah; Organic Chemistry Frontiers 6 (2019) 1205–; doi:10.1039/C9QO00258H

data_1554805
_publ_section_title
;
 Calixarene-based alkynyl-bridged gold(i) isocyanide and phosphine
 complexes as building motifs for the construction of chemosensors and
 supramolecular architectures
;
_journal_issue                   8
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1205
_journal_paper_doi               10.1039/C9QO00258H
_journal_volume                  6
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C60 H60 Au2 P2'
_chemical_formula_structural     'AU2 P2 C60 H60'
_chemical_formula_sum            'C162 H174 Au4 Cl16 O8 P4'
_chemical_formula_weight         3727.96
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2001-05-31T16:41:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-02-13 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                81.31(3)
_cell_angle_beta                 77.62(3)
_cell_angle_gamma                61.97(3)
_cell_formula_units_Z            1
_cell_length_a                   12.983(3)
_cell_length_b                   13.401(3)
_cell_length_c                   29.220(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     4376(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.49
_diffrn_measured_fraction_theta_max 0.49
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12453
_diffrn_reflns_theta_full        25.3
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.567
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7816
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0751
_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^)+(0.1587P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2492
_reflns_number_gt                4418
_reflns_number_total             7816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9qo00258h2.cif
_cod_data_source_block           mar210
_cod_original_cell_volume        4375.7(15)
_cod_database_code               1554805