Ultrastable hydrido gold nanoclusters with the protection of phosphines.
Yuan, Shang-Fu; Li, Jiao-Jiao; Guan, Zong-Jie; Lei, Zhen; Wang, Quan-Ming; Chemical communications (Cambridge, England) 56 (2020) 7037–7040; doi:10.1039/d0cc02339f

data_7126562
_publ_section_title
;
 Ultrastable hydrido gold nanoclusters with the protection of phosphines.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7037
_journal_page_last               7040
_journal_paper_doi               10.1039/d0cc02339f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C216 H183 Au20 P12,3(F6 Sb),5(CH2 Cl2),H2O'
_chemical_formula_sum            'C221 H195 Au20 Cl10 F18 O P12 Sb3'
_chemical_formula_weight         8236.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-09-13 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                105.2764(9)
_cell_angle_beta                 92.8279(9)
_cell_angle_gamma                108.2471(9)
_cell_formula_units_Z            2
_cell_length_a                   22.0586(2)
_cell_length_b                   23.0723(2)
_cell_length_c                   26.8383(3)
_cell_measurement_reflns_used    74508
_cell_measurement_temperature    100.1(9)
_cell_measurement_theta_max      76.0120
_cell_measurement_theta_min      4.0070
_cell_volume                     12383.7(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            125088
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.496
_diffrn_reflns_theta_min         3.450
_exptl_absorpt_coefficient_mu    26.385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_description       sheet
_exptl_crystal_F_000             7542
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         8.704
_refine_diff_density_min         -7.315
_refine_diff_density_rms         0.604
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2424
_refine_ls_number_reflns         49815
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1908P)^2^+317.4109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43921
_reflns_number_total             49815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02339f2.cif
_cod_data_source_block           ysf072c
_cod_depositor_comments
'Adding full bibliography for 7126562--7126563.cif.'
_cod_database_code               7126562
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl9-C5 = C5-Cl10
 1.7 with sigma of 0.01
 C2-Cl3 = Cl4-C2
 1.7 with sigma of 0.01
 C4-Cl7 = Cl8-C4
 1.7 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C911 \\sim C912 \\sim C913 \\sim C914 \\sim C915 \\sim C916: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C511 \\sim C512 \\sim C513 \\sim C514 \\sim C515 \\sim C516: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C521 \\sim C522 \\sim C523 \\sim C524 \\sim C525 \\sim C526: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C721 \\sim C722 \\sim C723 \\sim C724 \\sim C725 \\sim C726: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C811 \\sim C812 \\sim C813 \\sim C814 \\sim C815 \\sim C816: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C711 \\sim C712 \\sim C713 \\sim C714 \\sim C715 \\sim C716: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C411 \\sim C412 \\sim C413 \\sim C414 \\sim C415 \\sim C416: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.02
C611 \\sim C612 \\sim C613 \\sim C614 \\sim C615 \\sim C616: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: Cl5(0.5) Cl6(0.5) C3(0.5) Cl9(0.5) Cl10(0.5) C5(0.5) Cl11(0.5)
 Cl12(0.5) C6(0.5) Cl13(0.5) Cl14(0.5) C7(0.5) O1(0.5) O2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C22A(H22A),
 C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C32A(H32A), C33A(H33A),
 C34A(H34A), C35A(H35A), C36A(H36A), C42A(H42A), C43A(H43A), C44A(H44A),
 C45A(H45A), C46A(H46A), C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A),
 C56A(H56A), C62A(H62A), C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A),
 C72A(H72A), C73A(H73A), C74A(H74A), C75A(H75A), C76A(H76A), C82A(H82A),
 C83A(H83A), C84A(H84A), C85A(H85A), C86A(H86A), C92A(H92A), C93A(H93A),
 C94A(H94A), C95A(H95A), C96A(H96A), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C132(H132), C133(H133), C134(H134), C135(H135), C136(H136),
 C212(H212), C213(H213), C214(H214), C215(H215), C216(H216), C222(H222),
 C223(H223), C224(H224), C225(H225), C226(H226), C232(H232), C233(H233),
 C234(H234), C235(H235), C236(H236), C312(H312), C313(H313), C314(H314),
 C315(H315), C316(H316), C322(H322), C323(H323), C324(H324), C325(H325),
 C326(H326), C332(H332), C333(H333), C334(H334), C335(H335), C336(H336),
 C412(H412), C413(H413), C414(H414), C415(H415), C416(H416), C422(H422),
 C423(H423), C424(H424), C425(H425), C426(H426), C432(H432), C433(H433),
 C434(H434), C435(H435), C436(H436), C512(H512), C513(H513), C514(H514),
 C515(H515), C516(H516), C522(H522), C523(H523), C524(H524), C525(H525),
 C526(H526), C532(H532), C533(H533), C534(H534), C535(H535), C536(H536),
 C612(H612), C613(H613), C614(H614), C615(H615), C616(H616), C622(H622),
 C623(H623), C624(H624), C625(H625), C626(H626), C632(H632), C633(H633),
 C634(H634), C635(H635), C636(H636), C712(H712), C713(H713), C714(H714),
 C715(H715), C716(H716), C722(H722), C723(H723), C724(H724), C725(H725),
 C726(H726), C732(H732), C733(H733), C734(H734), C735(H735), C736(H736),
 C812(H812), C813(H813), C814(H814), C815(H815), C816(H816), C822(H822),
 C823(H823), C824(H824), C825(H825), C826(H826), C832(H832), C833(H833),
 C834(H834), C835(H835), C836(H836), C912(H912), C913(H913), C914(H914),
 C915(H915), C916(H916), C922(H922), C923(H923), C924(H924), C925(H925),
 C926(H926), C932(H932), C933(H933), C934(H934), C935(H935), C936(H936)
;
_shelx_res_checksum              98783
_shelx_hkl_checksum              2876
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'