An alkynyl-protected Au<sub>40</sub> nanocluster featuring PhC[triple bond, length as m-dash]C-Au-P^P motifs.
Wang, Ting; Zhang, Wen-Han; Yuan, Shang-Fu; Guan, Zong-Jie; Wang, Quan-Ming; Chemical communications (Cambridge, England) 54 (2018) 10367–10370; doi:10.1039/c8cc06665e

data_7122204
_publ_section_title
;
 An alkynyl-protected Au<sub>40</sub> nanocluster featuring PhC[triple
 bond, length as m-dash]C-Au-P^P motifs.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10367
_journal_page_last               10370
_journal_paper_doi               10.1039/c8cc06665e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'C260 H188 Au40 P8, 4(F6 Sb), C H2 Cl2, C2 H4 Cl2'
_chemical_formula_sum            'C263 H194 Au40 Cl4 F24 P8 Sb4'
_chemical_formula_weight         12565.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-08 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.333(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.9547(10)
_cell_length_b                   18.5701(3)
_cell_length_c                   44.4220(11)
_cell_measurement_reflns_used    30214
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      65.7310
_cell_measurement_theta_min      3.8010
_cell_volume                     30745.3(14)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            74308
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        61.169
_diffrn_reflns_theta_max         61.169
_diffrn_reflns_theta_min         3.812
_exptl_absorpt_coefficient_mu    38.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.715
_exptl_crystal_description       block
_exptl_crystal_F_000             22160
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         4.355
_refine_diff_density_min         -5.562
_refine_diff_density_rms         0.560
_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     1410
_refine_ls_number_reflns         23118
_refine_ls_number_restraints     890
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0927
_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^)+(0.1443P)^2^+3394.5850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2476
_refine_ls_wR_factor_ref         0.2615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18978
_reflns_number_total             23118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06665e2.cif
_cod_data_source_block           zwh345b10-1
_cod_depositor_comments          'Adding full bibliography for 7122204.cif.'
_cod_database_code               7122204
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Sb1-F15
 1.99 with sigma of 0.02
 Sb1-F16
 1.99 with sigma of 0.02
 Sb1-F12
 1.99 with sigma of 0.02
 Sb1-F13
 1.99 with sigma of 0.02
 F15-F16
 3.98 with sigma of 0.02
 F13-F15
 2.814 with sigma of 0.02
 F15-F12
 2.814 with sigma of 0.02
 F16-F13
 2.814 with sigma of 0.02
 F16-F12
 2.814 with sigma of 0.02
 F13-F12
 2.814 with sigma of 0.02
 Sb1-F14
 1.99 with sigma of 0.02
 F14-F12
 3.98 with sigma of 0.02
 F15-F14
 2.814 with sigma of 0.02
 F16-F14
 2.814 with sigma of 0.02
 F13-F14
 2.814 with sigma of 0.02
 Sb1-F11
 1.99 with sigma of 0.02
 F13-F11
 3.98 with sigma of 0.02
 F15-F11
 2.814 with sigma of 0.02
 F16-F11
 2.814 with sigma of 0.02
 F12-F11
 2.814 with sigma of 0.02
 F11-F14
 2.814 with sigma of 0.02
3. Restrained planarity
 C341, C342, C343, C348, C347, C346, C345, C344
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Sb2 \\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim F25 \\sim F26: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C381 \\sim C382 \\sim C383 \\sim C384 \\sim C385 \\sim C386 \\sim C387 \\sim
C388: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C301 \\sim C302 \\sim C304 \\sim C303 \\sim C308 \\sim C307 \\sim C306 \\sim
C305: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C341 \\sim C342 \\sim C343 \\sim C348 \\sim C347 \\sim C346 \\sim C345 \\sim
C344: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.002
C331 \\sim C332 \\sim C333 \\sim C334 \\sim C335 \\sim C336 \\sim C337 \\sim
C338: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C371 \\sim C372 \\sim C373 \\sim C378 \\sim C377 \\sim C376 \\sim C375 \\sim
C374: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
Sb1 \\sim F11 \\sim F12 \\sim F13 \\sim F14 \\sim F15 \\sim F16: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Cl2 \\sim Cl1 \\sim C3: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C231 \\sim C232 \\sim C233 \\sim C234 \\sim C235 \\sim C236: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C241 \\sim C242 \\sim C243 \\sim C244 \\sim C245 \\sim C246: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C391 \\sim C392 \\sim C393 \\sim C394 \\sim C395 \\sim C396 \\sim C397 \\sim
C398: 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 0.001 and sigma for terminal atoms of 0.002
C361 \\sim C362 \\sim C365 \\sim C366 \\sim C367 \\sim C368 \\sim C363 \\sim
C364: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C311 \\sim C312 \\sim C314 \\sim C313 \\sim C318 \\sim C317 \\sim C316 \\sim
C315: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.02
C141 \\sim C142 \\sim C146 \\sim C145 \\sim C144 \\sim C143: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C131 \\sim C136 \\sim C135 \\sim C134 \\sim C133 \\sim C132: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C351 \\sim C352 \\sim C353 \\sim C358 \\sim C357 \\sim C356 \\sim C355 \\sim
C354: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C121 \\sim C126 \\sim C125 \\sim C124 \\sim C123 \\sim C122: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C321 \\sim C322 \\sim C323 \\sim C324 \\sim C325 \\sim C326 \\sim C327 \\sim
C328: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl3 \\sim C4 \\sim C5 \\sim Cl4: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Others
 Fixed Sof: Cl2(0.5) Cl1(0.5) C3(0.5) H3A(0.5) H3B(0.5) Cl3(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) Cl4(0.5) C5(0.5) H5A(0.5) H5B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
6.b Aromatic/amide H refined with riding coordinates:
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C126(H126),
 C125(H125), C124(H124), C123(H123), C122(H122), C136(H136), C135(H135),
 C134(H134), C133(H133), C132(H132), C141(H141), C146(H146), C145(H145),
 C144(H144), C143(H143), 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), C242(H242),
 C243(H243), C244(H244), C245(H245), C246(H246), C304(H304), C308(H308),
 C307(H307), C306(H306), C305(H305), C314(H314), C318(H318), C317(H317),
 C316(H316), C315(H315), C324(H324), C325(H325), C326(H326), C327(H327),
 C328(H328), C334(H334), C335(H335), C336(H336), C337(H337), C338(H338),
 C348(H348), C347(H347), C346(H346), C345(H345), C344(H344), C358(H358),
 C357(H357), C356(H356), C355(H355), C354(H354), C365(H365), C366(H366),
 C367(H367), C368(H368), C364(H364), C378(H378), C377(H377), C376(H376),
 C375(H375), C374(H374), C384(H384), C385(H385), C386(H386), C387(H387),
 C388(H388), C394(H394), C395(H395), C396(H396), C397(H397), C398(H398)
6.c Fitted hexagon refined as free rotating group:
 C111(C112,C113,C114,C115,C116), C121(C126,C125,C124,C123,C122), C131(C136,
 C135,C134,C133,C132), C141(C142,C146,C145,C144,C143), C211(C212,C213,C214,C215,
 C216), C241(C242,C243,C244,C245,C246), C304(C303,C308,C307,C306,C305),
 C314(C313,C318,C317,C316,C315), C323(C324,C325,C326,C327,C328), C343(C348,C347,
 C346,C345,C344), C353(C358,C357,C356,C355,C354), C365(C366,C367,C368,C363,
 C364), C373(C378,C377,C376,C375,C374), C393(C394,C395,C396,C397,C398)
;
_shelx_res_checksum              16895
_olex2_submission_special_instructions 'No special instructions were received'