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_7123993
_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, C25 H31 N3 O2, Au 1+, P F6 1-, 1/2 H2 O'
_chemical_formula_sum            'C52 H68 Au F6 N5 O2.5 P'
_chemical_formula_weight         1145.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-07-13 deposited with the CCDC.    2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   43.9057(11)
_cell_length_b                   11.3191(4)
_cell_length_c                   47.4794(9)
_cell_measurement_reflns_used    6408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.5
_cell_measurement_theta_min      3.54
_cell_volume                     23596.0(11)
_computing_cell_refinement
'CrysAlisPro. V 1.17.40.37a (2019). Rigaku Oxford Diffraction'
_computing_data_collection
'CrysAlisPro. V 1.17.40.37a (2019). Rigaku Oxford Diffraction'
_computing_data_reduction
'CrysAlisPro. V 1.17.40.37a (2019). Rigaku Oxford Diffraction'
_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
;

Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. SHELXT.  An Integrated Space Group 
and Crystal Structure Determination Program.  

;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Agilent SuperNova with an Atlas S2 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            50108
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.046
_diffrn_reflns_theta_min         3.548
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    5.432
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   'numerical and multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       lath
_exptl_crystal_F_000             9328
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.703
_refine_diff_density_min         -1.995
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1247
_refine_ls_number_reflns         23089
_refine_ls_number_restraints     1902
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0887
_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^)+(0.0778P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12669
_reflns_number_total             23089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05635a2.cif
_cod_data_source_block           shelx_CCDC6
_cod_original_formula_sum        'C52 H68 Au F6 N5 O2.50 P'
_cod_database_code               7123993
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.517
_shelx_estimated_absorpt_t_max   0.872
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              46346
_shelx_fab_checksum              17994