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_7123989
_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, C22 H25 N3 O2, Au, 0.25 C H2 Cl2'
_chemical_formula_sum            'C49 H61 Au Cl0.5 F6 N5 O2 P'
_chemical_formula_weight         1111.69
_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
;
2019-07-13 deposited with the CCDC.    2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                83.682(4)
_cell_angle_beta                 84.131(5)
_cell_angle_gamma                78.693(5)
_cell_formula_units_Z            4
_cell_length_a                   11.1145(6)
_cell_length_b                   18.0534(9)
_cell_length_c                   25.6124(14)
_cell_measurement_reflns_used    6690
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.16
_cell_volume                     4991.7(5)
_computing_cell_refinement
'CrysAlisPro V 1.171.40.37a, Rigaku Oxford Diffraction'
_computing_data_collection
'CrysAlisPro V 1.171.40.37a, Rigaku Oxford Diffraction'
_computing_data_reduction
'CrysAlisPro V 1.171.40.37a, 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
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.969
_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  0.0522
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28263
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.032
_diffrn_reflns_theta_min         2.918
_diffrn_source                   'sealed micro-focus tube'
_exptl_absorpt_coefficient_mu    6.636
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   'gaussian 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    1.479
_exptl_crystal_description       needle
_exptl_crystal_F_000             2250
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1565
_refine_ls_number_reflns         18007
_refine_ls_number_restraints     1851
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0582P)^2^+0.4412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13122
_reflns_number_total             18007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05635a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_formula_sum        'C49 H61 Au Cl0.50 F6 N5 O2 P'
_cod_database_code               7123989
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              27281