Expanding the biological utility of bis-NHC gold(I) complexes through post synthetic carbamate conjugation
Sen, Sajal; Li, Yue; Lynch, Vincent; Arumugam, Kuppuswamy; Sessler, Jonathan L.; Arambula, Jonathan; Chemical Communications  (2019) –; doi:10.1039/C9CC05635A

data_7123987
_publ_section_title
;
 Expanding the biological utility of bis-NHC gold(I) complexes through
 post synthetic carbamate conjugation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05635A
_journal_year                    2019
_chemical_formula_moiety         'C27 H36 N2, C14 H18 N2 O, Au 1+, P F6 1-'
_chemical_formula_sum            'C41 H54 Au F6 N4 O P'
_chemical_formula_weight         960.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-07-19 deposited with the CCDC.    2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.340(7)
_cell_angle_beta                 110.629(8)
_cell_angle_gamma                92.601(7)
_cell_formula_units_Z            2
_cell_length_a                   11.5799(13)
_cell_length_b                   12.395(2)
_cell_length_c                   15.448
_cell_measurement_reflns_used    5580
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_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      2.18
_cell_volume                     2072.4(4)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'SHELXL-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;
SIR2004.  Burla, M. C.; Caliandro, R.; Camalli, M.; Carrozzini, B.; 
Cascarano, G. L.; De Caro, L.; Giacovazzo, C.; Polidori, G.; Spagna, R. 
J. Appl. Cryst. 2005, 38, 381-388.

;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.995
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'Nonius Kappa CCD with a Bruker Apex II detector'
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_diffrn_source                   'fine focus sealed tube'
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_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS. G. M. Sheldrick.
;
_exptl_crystal_colour            colorless
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.896
_refine_diff_density_min         -1.242
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6770
_reflns_number_total             7565
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.450
_shelx_estimated_absorpt_t_max   0.811
_shelx_res_checksum              66940