Au36(SPh)24 nanomolecules: X-ray crystal structure, optical spectroscopy, electrochemistry, and theoretical analysis.
Nimmala, Praneeth Reddy; Knoppe, Stefan; Jupally, Vijay Reddy; Delcamp, Jared H.; Aikens, Christine M.; Dass, Amala; The journal of physical chemistry. B 118 (2014) 14157–14167; doi:10.1021/jp506508x

data_1518036
_publ_section_title
;
 Au36(SPh)24 nanomolecules: X-ray crystal structure, optical spectroscopy,
 electrochemistry, and theoretical analysis.
;
_journal_issue                   49
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              14157
_journal_page_last               14167
_journal_paper_doi               10.1021/jp506508x
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         'C144 H120 Au36 S24'
_chemical_formula_sum            'C144 H120 Au36 S24'
_chemical_formula_weight         9710.63
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2014-05-25
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                95.488(7)
_cell_angle_beta                 94.821(8)
_cell_angle_gamma                110.991(7)
_cell_formula_units_Z            2
_cell_length_a                   18.554(12)
_cell_length_b                   20.370(13)
_cell_length_c                   30.482(20)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.16
_cell_volume                     10620(12)
_computing_cell_refinement       'SAINT+ Ver. 8.30C (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 Verr. 2013.2-0 (Buker-AXS, 2013)'
_computing_data_reduction        'SAINT+ Ver. 8.30C (Bruker-AXS, 2013)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008-2013)'
_computing_structure_solution
;
XM, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.599
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.50\% \w and 0.5\% \f scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.1084
_diffrn_reflns_Laue_measured_fraction_full 0.599
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84779
_diffrn_reflns_point_group_measured_fraction_full 0.599
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         20.972
_diffrn_reflns_theta_min         0.677
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, K FFCU 2K 90'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.020
_exptl_absorpt_correction_T_max  0.0854
_exptl_absorpt_correction_T_min  0.0199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1621 before and 0.0787 after correction.
The Ratio of minimum to maximum transmission is 0.2330.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    3.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8424
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.185
_refine_diff_density_min         -2.545
_refine_diff_density_rms         0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         22386
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0681
_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^)+(0.1072P)^2^+241.2955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12669
_reflns_number_total             22386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp506508x_si_002.cif
_cod_data_source_block           sep3_b
_cod_depositor_comments          'Adding full bibliography for 1518036.cif.'
_cod_database_code               1518036
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.115) H6(0.115) H5(0.115) H4(0.115) H3(0.115) H12(0.087)
 H11(0.087) H10(0.087) H9(0.087) H8(0.087) H18(0.14) H17(0.14) H16(0.14)
 H15(0.14) H14(0.14) H20(0.108) H21(0.108) H22(0.108) H23(0.108) H24(0.108)
 H26(0.114) H30(0.114) H29(0.114) H28(0.114) H27(0.114) H36(0.099) H32(0.099)
 H33(0.099) H34(0.099) H35(0.099) H42(0.133) H38(0.133) H39(0.133) H40(0.133)
 H41(0.133) H48(0.16) H44(0.16) H45(0.16) H46(0.16) H47(0.16) H50(0.157)
 H51(0.157) H52(0.157) H53(0.157) H54(0.157) H60(0.1) H56(0.1) H57(0.1)
 H58(0.1) H59(0.1) H62(0.156) H63(0.156) H64(0.156) H65(0.156) H66(0.156)
 H72(0.222) H71(0.222) H70(0.222) H69(0.222) H68(0.222) H78(0.108) H77(0.108)
 H76(0.108) H75(0.108) H74(0.108) H84(0.136) H80(0.136) H81(0.136) H82(0.136)
 H83(0.136) H90(0.155) H89(0.155) H88(0.155) H87(0.155) H86(0.155) H92(0.119)
 H96(0.119) H95(0.119) H94(0.119) H93(0.119) H102(0.115) H98(0.115) H99(0.115)
 H100(0.115) H101(0.115) H108(0.172) H104(0.172) H105(0.172) H106(0.172)
 H107(0.172) H114(0.144) H113(0.144) H112(0.144) H111(0.144) H110(0.144)
 H116(0.131) H117(0.131) H118(0.131) H119(0.131) H120(0.131) H126(0.131)
 H125(0.131) H124(0.131) H123(0.131) H122(0.131) H128(0.178) H129(0.178)
 H130(0.178) H131(0.178) H132(0.178) H138(0.148) H137(0.148) H136(0.148)
 H135(0.148) H134(0.148) H140(0.182) H144(0.182) H143(0.182) H142(0.182)
 H141(0.182)
 Fixed X: H2(0.8522) H6(0.6226) H5(0.6529) H4(0.783) H3(0.8826) H12(1.0748)
 H11(1.1915) H10(1.1936) H9(1.0792) H8(0.9626) H18(0.4726) H17(0.4781)
 H16(0.5661) H15(0.6486) H14(0.6431) H20(0.9889) H21(0.9739) H22(0.8579)
 H23(0.7569) H24(0.7718) H26(1.2815) H30(1.1161) H29(1.2034) H28(1.3298)
 H27(1.3688) H36(0.6428) H32(0.809) H33(0.7708) H34(0.6686) H35(0.6046)
 H42(1.0317) H38(1.0029) H39(1.0324) H40(1.0616) H41(1.0612) H48(0.8633)
 H44(0.6584) H45(0.6796) H46(0.7926) H47(0.8845) H50(1.1857) H51(1.32)
 H52(1.3963) H53(1.3383) H54(1.2041) H60(1.2072) H56(1.1925) H57(1.2058)
 H58(1.2198) H59(1.2205) H62(0.8755) H63(0.8429) H64(0.7404) H65(0.6705)
 H66(0.7031) H72(0.6091) H71(0.5611) H70(0.4839) H69(0.4548) H68(0.5029)
 H78(0.5138) H77(0.4601) H76(0.4683) H75(0.5304) H74(0.5842) H84(0.5194)
 H80(0.4463) H81(0.3243) H82(0.2998) H83(0.3974) H90(0.8133) H89(0.7794)
 H88(0.6705) H87(0.5956) H86(0.6295) H92(1.0494) H96(0.8567) H95(0.8323)
 H94(0.9165) H93(1.025) H102(0.6012) H98(0.4995) H99(0.3829) H100(0.3754)
 H101(0.4846) H108(0.8928) H104(0.7017) H105(0.7026) H106(0.7987) H107(0.8938)
 H114(1.1277) H113(1.2552) H112(1.2837) H111(1.1848) H110(1.0574) H116(1.233)
 H117(1.3581) H118(1.4544) H119(1.4257) H120(1.3006) H126(0.9747) H125(0.9271)
 H124(0.925) H123(0.9706) H122(1.0182) H128(0.7553) H129(0.6716) H130(0.6595)
 H131(0.7311) H132(0.8147) H138(1.0294) H137(0.9531) H136(0.8671) H135(0.8574)
 H134(0.9337) H140(1.3569) H144(1.2928) H143(1.4238) H142(1.5214) H141(1.4879)
 Fixed Y: H2(0.0729) H6(0.0213) H5(0.0742) H4(0.1265) H3(0.1258) H12(0.0467)
 H11(0.0834) H10(0.118) H9(0.1159) H8(0.0793) H18(0.1803) H17(0.2852)
 H16(0.3328) H15(0.2756) H14(0.1706) H20(0.3407) H21(0.4226) H22(0.3946)
 H23(0.2848) H24(0.2029) H26(0.3551) H30(0.2676) H29(0.3301) H28(0.405)
 H27(0.4175) H36(-0.0757) H32(-0.1541) H33(-0.2314) H34(-0.2309) H35(-0.153)
 H42(-0.0476) H38(-0.1129) H39(-0.2119) H40(-0.2288) H41(-0.1466) H48(0.4144)
 H44(0.4014) H45(0.5167) H46(0.5809) H47(0.5297) H50(0.5067) H51(0.5689)
 H52(0.604) H53(0.5769) H54(0.5147) H60(0.1352) H56(0.1364) H57(0.0261) H58(-
 0.0296) H59(0.0249) H62(-0.1873) H63(-0.289) H64(-0.3157) H65(-0.2407) H66(-
 0.139) H72(-0.1343) H71(-0.1683) H70(-0.114) H69(-0.0257) H68(0.0083)
 H78(0.0031) H77(-0.0959) H76(-0.2044) H75(-0.214) H74(-0.115) H84(0.3318)
 H80(0.1174) H81(0.108) H82(0.2105) H83(0.3224) H90(0.5656) H89(0.619)
 H88(0.5548) H87(0.4372) H86(0.3838) H92(0.6685) H96(0.6462) H95(0.7292)
 H94(0.7818) H93(0.7515) H102(0.3118) H98(0.0995) H99(0.1127) H100(0.2254)
 H101(0.3249) H108(0.5317) H104(0.385) H105(0.4667) H106(0.5809) H107(0.6133)
 H114(0.5777) H113(0.6381) H112(0.6424) H111(0.5863) H110(0.5259) H116(0.4722)
 H117(0.5048) H118(0.479) H119(0.4206) H120(0.388) H126(0.0089) H125(-0.0436)
 H124(0.0273) H123(0.1508) H122(0.2034) H128(0.2367) H129(0.1655) H130(0.0472)
 H131(0.0001) H132(0.0713) H138(0.3094) H137(0.2649) H136(0.3174) H135(0.4144)
 H134(0.4588) H140(0.3037) H144(0.4393) H143(0.5109) H142(0.4788) H141(0.3752)
 Fixed Z: H2(-0.037) H6(-0.077) H5(-0.1413) H4(-0.1534) H3(-0.1013)
 H12(0.1214) H11(0.0901) H10(0.0191) H9(-0.0207) H8(0.0106) H18(0.0733)
 H17(0.0459) H16(-0.0039) H15(-0.0263) H14(0.0011) H20(0.0359) H21(-0.0094)
 H22(-0.0567) H23(-0.0586) H24(-0.0133) H26(0.133) H30(0.0265) H29(-0.0197)
 H28(0.0105) H27(0.0868) H36(0.0909) H32(0.1246) H33(0.0578) H34(0.0075)
 H35(0.0241) H42(0.2967) H38(0.1643) H39(0.1785) H40(0.2518) H41(0.3109)
 H48(0.058) H44(0.101) H45(0.0855) H46(0.0563) H47(0.0425) H50(0.1761)
 H51(0.1929) H52(0.1358) H53(0.0618) H54(0.0449) H60(0.307) H56(0.1737)
 H57(0.1645) H58(0.2265) H59(0.2978) H62(0.3036) H63(0.2517) H64(0.1945)
 H65(0.1891) H66(0.241) H72(0.3891) H71(0.4554) H70(0.4888) H69(0.456)
 H68(0.3898) H78(0.1376) H77(0.0829) H76(0.096) H75(0.1638) H74(0.2185)
 H84(0.1724) H80(0.1614) H81(0.1278) H82(0.1164) H83(0.1387) H90(0.2573)
 H89(0.3195) H88(0.3522) H87(0.3226) H86(0.2603) H92(0.1048) H96(0.1648)
 H95(0.1239) H94(0.0734) H93(0.0638) H102(0.3264) H98(0.2885) H99(0.2646)
 H100(0.2716) H101(0.3025) H108(0.3815) H104(0.4178) H105(0.4775) H106(0.4892)
 H107(0.4412) H114(0.2397) H113(0.2745) H112(0.3512) H111(0.3931) H110(0.3583)
 H116(0.3258) H117(0.3639) H118(0.3292) H119(0.2564) H120(0.2182) H126(0.3644)
 H125(0.4263) H124(0.4909) H123(0.4936) H122(0.4317) H128(0.4525) H129(0.497)
 H130(0.4973) H131(0.4529) H132(0.4084) H138(0.4671) H137(0.5227) H136(0.5463)
 H135(0.5143) H134(0.4587) H140(0.3714) H144(0.4505) H143(0.4721) H142(0.4433)
 H141(0.3929)
;
_shelxl_version_number           2013-4