Triphenylarsonium-functionalised gold nanoparticles: potential nanocarriers for intracellular therapeutics
Nikhil Lalwani; Yu-Su Chen; Gemma Brooke; Neil A. Cross; David W. Allen; Alan Reynolds; Jesus Ojeda; Graham J. Tizzard; Simon J. Coles; Neil Bricklebank; Chem.Commun. 51 (2015) 4109–; doi:10.1039/C4cc09304F

data_7116604
_publ_section_title
;
 Triphenylarsonium-functionalised gold nanoparticles: potential
 nanocarriers for intracellular therapeutics
;
_journal_name_full               Chem.Commun.
_journal_page_first              4109
_journal_paper_doi               10.1039/C4cc09304F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C21 H21 As O3 S2'
_chemical_formula_sum            'C21 H21 As O3 S2'
_chemical_formula_weight         460.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-19 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.254(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.687(5)
_cell_length_b                   14.366(6)
_cell_length_c                   12.127(5)
_cell_measurement_reflns_used    7040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      2.3
_cell_volume                     1954.7(14)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics
'OLEX2 (Dolomanov, Bourhis, Gildea, Howard & Puschmann, 2009)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: -110.0000 - 70.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -10.0000
                 Phi: 315.0000
                 XTD: 45.0100
              2theta: -19.9944
scan:
    Number of images: 56
               Slice: -54.0000 - 2.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -30.0000
                 Phi: 315.0000
                 XTD: 45.0100
              2theta: -19.9944

;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.060696
_diffrn_orient_matrix_UB_12      -0.040867
_diffrn_orient_matrix_UB_13      0.050890
_diffrn_orient_matrix_UB_21      0.027320
_diffrn_orient_matrix_UB_22      0.029911
_diffrn_orient_matrix_UB_23      0.056605
_diffrn_orient_matrix_UB_31      -0.067352
_diffrn_orient_matrix_UB_32      0.053123
_diffrn_orient_matrix_UB_33      0.004437
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10357
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  0.9616
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.644
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.8577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                3852
_reflns_number_total             4425
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc09304f2.cif
_cod_data_source_block           2011ncs0152aa
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7116604