AuICl-bound N-heterocyclic carbene ligands form MII4(LAuCl)6integrally gilded cages
Ramsay, William J.; Foster, Jonathan A.; Moore, Katharine L.; Ronson, Tanya K.; Mirgalet, Raphaël J.; Jefferson, David A.; Nitschke, Jonathan R.; Chem. Sci. 6 (2015) 7326–; doi:10.1039/C5SC03065J

data_1533373
_publ_section_title
;
 AuICl-bound N-heterocyclic carbene ligands form MII4(LAuCl)6integrally
 gilded cages
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              7326
_journal_paper_doi               10.1039/C5SC03065J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C27 H38 Au Cl N4, C H2 Cl2, H2 O'
_chemical_formula_sum            'C28 H42 Au Cl3 N4 O'
_chemical_formula_weight         753.97
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-27 deposited with the CCDC.
2015-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   37.1846(13)
_cell_length_b                   37.1846(13)
_cell_length_c                   9.7430(3)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      136.250
_cell_measurement_theta_min      7.518
_cell_volume                     13471.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            36192
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.371
_diffrn_reflns_theta_min         2.376
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.589
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.2879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       rod
_exptl_crystal_F_000             6016
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane'
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     811
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+95.2095P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5350
_reflns_number_total             6152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc03065j2.cif
_cod_data_source_block           jn1423
_cod_depositor_comments          'Adding full bibliography for 1533373.cif.'
_cod_original_cell_volume        13471.6(10)
_cod_database_code               1533373
_shelx_estimated_absorpt_t_min   0.111
_shelx_estimated_absorpt_t_max   0.449
_shelxl_version_number           2013-2
_shelx_res_checksum              84460