Nanocluster growth <i>via</i> "graft-onto": effects on geometric structures and optical properties.
Kang, Xi; Jin, Shan; Xiong, Lin; Wei, Xiao; Zhou, Manman; Qin, Chenwanli; Pei, Yong; Wang, Shuxin; Zhu, Manzhou; Chemical science 11 (2020) 1691–1697; doi:10.1039/c9sc05700e

data_1556845
_publ_section_title
;
 Nanocluster growth <i>via</i> &quot;graft-onto&quot;: effects on
 geometric structures and optical properties.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              1691
_journal_page_last               1697
_journal_paper_doi               10.1039/c9sc05700e
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety
'C235 H306 Ag31 Cl3 P6 Pt S16, 4(F6 Sb), C4 H10 O, C4 H9 O, C H2 Cl2'
_chemical_formula_sum            'C244 H327 Ag31 Cl5 F24 O2 P6 Pt S16 Sb4'
_chemical_formula_weight         8650.13
_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
_audit_block_doi                 10.5517/ccdc.csd.cc231d7t
_audit_creation_date             2019-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-29 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                81.037(4)
_cell_angle_beta                 78.006(4)
_cell_angle_gamma                68.595(4)
_cell_formula_units_Z            2
_cell_length_a                   21.5150(17)
_cell_length_b                   24.1156(17)
_cell_length_c                   35.321(3)
_cell_measurement_reflns_used    9533
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.29
_cell_volume                     16625(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            116734
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.946
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.737
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1175 before and 0.0700 after correction. The Ratio of minimum to maximum transmission is 0.5226. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       block
_exptl_crystal_F_000             8386
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.359
_refine_diff_density_min         -2.519
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3011
_refine_ls_number_reflns         56849
_refine_ls_number_restraints     6040
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0746
_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^)+(0.1057P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33829
_reflns_number_total             56849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc05700e2.cif
_cod_data_source_block           js-kx_pl_pl
_cod_depositor_comments
;Adding full bibliography for 1556845.cif.

 Adding full bibliography for 1556845.cif.
;
_cod_database_code               1556845
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.771
_shelx_estimated_absorpt_t_min   0.771
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb10-F3
 1.89 with sigma of 0.01
 C57-C123 = C8DA-C168 = C95-C2GA
 1.58 with sigma of 0.01
 C8DA-C47 = C47-C123 = C47-C2GA
 1.54 with sigma of 0.01
 C3AA-C168 = C57-C3AA = C57-C021 = C95-C021 = C95-C3EA = C3EA-C168
 1.5 with sigma of 0.01
 C7IA-C6AA = C6AA-C177
 1.45 with sigma of 0.01
 C19-C114 = C7IA-C114
 1.45 with sigma of 0.01
 H02D-H2GA
 2.1 with sigma of 0.01
3. Restrained planarity
 C18, C05U, O01Z, C077, C6GA
 with sigma of 0.1
 C8GA, C1A, O7AA, C4, C3HA
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C026 \\sim C01X \\sim C2 \\sim C021 \\sim C024 \\sim C5IA \\sim C025 \\sim C02E
\\sim C02F \\sim C7IA \\sim C07H \\sim C07V \\sim C10 \\sim C01S \\sim C01U
\\sim C01V \\sim C01Y \\sim C022 \\sim C15 \\sim C027 \\sim C16 \\sim C028
\\sim C17 \\sim C02A \\sim C02B \\sim C19 \\sim C02C \\sim C02G \\sim C02N
\\sim C22 \\sim C03N \\sim C23 \\sim C06W \\sim C071 \\sim C25 \\sim C088 \\sim
C26 \\sim C08M \\sim C0AA \\sim C6FA \\sim C1AA \\sim C29 \\sim C2AA \\sim C30
\\sim C5AA \\sim C8AA \\sim C32 \\sim C9AA \\sim C33 \\sim C0BA \\sim C34 \\sim
C1BA \\sim C35 \\sim C3BA \\sim C36 \\sim C6CA \\sim C37 \\sim C4BA \\sim C38
\\sim C1EA \\sim C39 \\sim C8FA \\sim C5BA \\sim C41 \\sim C6BA \\sim C42 \\sim
C7BA \\sim C43 \\sim C8BA \\sim C44 \\sim C9BA \\sim C0CA \\sim C1CA \\sim C47
\\sim C2CA \\sim C48 \\sim C3CA \\sim C4CA \\sim C50 \\sim C51 \\sim C8CA \\sim
C52 \\sim C9CA \\sim C0DA \\sim C54 \\sim C1DA \\sim C55 \\sim C2DA \\sim C56
\\sim C3DA \\sim C57 \\sim C4DA \\sim C58 \\sim C5DA \\sim C59 \\sim C7DA \\sim
C60 \\sim C8DA \\sim C61 \\sim C9DA \\sim C62 \\sim C2EA \\sim C63 \\sim C3EA
\\sim C64 \\sim C4EA \\sim C65 \\sim C6EA \\sim C4HA \\sim C7EA \\sim C67 \\sim
C8EA \\sim C68 \\sim C9EA \\sim C4AA \\sim C0FA \\sim C70 \\sim C1FA \\sim C71
\\sim C2FA \\sim C72 \\sim C3FA \\sim C4FA \\sim C74 \\sim C7FA \\sim C75 \\sim
C9FA \\sim C76 \\sim C0GA \\sim C77 \\sim C1GA \\sim C78 \\sim C2GA \\sim C3GA
\\sim C80 \\sim C4GA \\sim C81 \\sim C5GA \\sim C82 \\sim C7GA \\sim C83 \\sim
C9GA \\sim C5HA \\sim C0HA \\sim C85 \\sim C5FA \\sim C86 \\sim C1HA \\sim C87
\\sim C020 \\sim C88 \\sim C3AA \\sim C89 \\sim C6AA \\sim C6HA \\sim C92 \\sim
C93 \\sim C94 \\sim C95 \\sim C96 \\sim C98 \\sim C99 \\sim C100 \\sim C101
\\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108
\\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116
\\sim C118 \\sim C120 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126
\\sim C127 \\sim C128 \\sim C129 \\sim C131 \\sim C132 \\sim C133 \\sim C134
\\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C139 \\sim C140 \\sim C141
\\sim C142 \\sim C144 \\sim C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151
\\sim C152 \\sim C153 \\sim C155 \\sim C156 \\sim C157 \\sim C159 \\sim C161
\\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim C167 \\sim C168 \\sim C169
\\sim C172 \\sim C175 \\sim C177 \\sim C178 \\sim C180 \\sim C182 \\sim C183
\\sim C184 \\sim C186 \\sim C187 \\sim C188 \\sim C190 \\sim C191 \\sim C192
\\sim C199 \\sim C18 \\sim C05U \\sim C077 \\sim C6GA \\sim C1A \\sim C4 \\sim
C8 \\sim C3HA \\sim C8GA: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Fixed Sof: Ag0T(0.75) Ag1(0.25)
6.a Ternary CH refined with riding coordinates:
 C7IA(H7IA), C19(H19), C02G(H02M), C071(H071), C088(H088), C08M(H08M),
 C0AA(H0AA), C1AA(H1AA), C32(H32), C38(H38), C8BA(H8BA), C48(H48), C51(H51),
 C8CA(H8CA), C2DA(H2DA), C57(H57), C9DA(H9DA), C2EA(H2EA), C64(H64), C7EA(H7EA),
  C1GA(H1GA), C78(H78), C85(H85), C5FA(H5FA), C87(H87), C6HA(H6HA), C95(H95),
 C100(H100), C105(H105), C107(H107), C111(H111), C113(H113), C118(H118),
 C124(H124), C132(H132), C136(H136), C137(H137), C139(H139), C140(H140),
 C144(H144), C147(H147), C149(H149), C167(H167), C168(H168), C177(H177),
 C186(H186), C187(H187), C191(H191)
6.b Secondary CH2 refined with riding coordinates:
 C026(H02A,H02B), C01X(H01A,H01B), C2(H2A,H2B), C021(H02C,H02D), C07H(H07A,
 H07B), C07V(H07C,H07D), C10(H10A,H10B), C15(H15A,H15B), C027(H02E,H02F),
 C16(H16A,H16B), C028(H02G,H02H), C02A(H02I,H02J), C02C(H02K,H02L), C02N(H02N,
 H02O), C22(H22A,H22B), C03N(H03A,H03B), C06W(H06A,H06B), C25(H25A,H25B),
 C26(H26A,H26B), C6FA(H6FA,H6FB), C5AA(H5AA,H5AB), C34(H34A,H34B), C35(H35A,
 H35B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
 C9BA(H9BA,H9BB), C0CA(H0CA,H0CB), C1CA(H1CA,H1CB), C4CA(H4CA,H4CB), C52(H52A,
 H52B), C9CA(H9CA,H9CB), C55(H55A,H55B), C56(H56A,H56B), C3DA(H3DA,H3DB),
 C58(H58A,H58B), C8DA(H8DA,H8DB), C61(H61A,H61B), C63(H63A,H63B), C3EA(H3EA,
 H3EB), C4EA(H4EA,H4EB), C67(H67A,H67B), C8EA(H8EA,H8EB), C70(H70A,H70B),
 C1FA(H1FA,H1FB), C71(H71A,H71B), C72(H72A,H72B), C4FA(H4FA,H4FB), C74(H74A,
 H74B), C7FA(H7FA,H7FB), C9FA(H9FA,H9FB), C76(H76A,H76B), C0GA(H0GA,H0GB),
 C2GA(H2GA,H2GB), C82(H82A,H82B), C7GA(H7GA,H7GB), C83(H83A,H83B), C5HA(H5HA,
 H5HB), C86(H86A,H86B), C1HA(H1HA,H1HB), C020(H02P,H02Q), C88(H88A,H88B),
 C3AA(H3AA,H3AB), C89(H89A,H89B), C6AA(H6AA,H6AB), C92(H92A,H92B), C93(H93A,
 H93B), C96(H96A,H96B), C114(H11A,H11B), C120(H12A,H12B), C122(H12C,H12D),
 C123(H12E,H12F), C125(H12G,H12H), C127(H12I,H12J), C128(H12K,H12L), C129(H12M,
 H12N), C131(H13A,H13B), C134(H13C,H13D), C141(H14A,H14B), C150(H15C,H15D),
 C151(H15E,H15F), C152(H15G,H15H), C157(H15I,H15J), C159(H15K,H15L), C161(H16C,
 H16D), C163(H16E,H16F), C164(H16G,H16H), C165(H16I,H16J), C169(H16K,H16L),
 C178(H17A,H17B), C180(H18A,H18B), C182(H18C,H18D), C183(H18E,H18F), C184(H18G,
 H18H), C188(H18I,H18J), C190(H19A,H19B), C192(H19C,H19D), C199(H19E,H19F),
 C05U(H05A,H05B), C077(H07E,H07F), C1A(H1AB,H1AC), C8(H8A,H8B)
6.c Aromatic/amide H refined with riding coordinates:
 C5IA(H5IA), C23(H23), C29(H29), C8AA(H8AA), C9AA(H9AA), C1BA(H1BA),
 C6CA(H6CA), C37(H37), C1EA(H1EA), C39(H39), C8FA(H8FA), C5BA(H5BA), C7BA(H7BA),
  C2CA(H2CA), C3CA(H3CA), C50(H50), C0DA(H0DA), C1DA(H1DA), C4DA(H4DA),
 C7DA(H7DA), C60(H60), C62(H62), C6EA(H6EA), C4HA(H4HA), C68(H68), C9EA(H9EA),
 C4AA(H4AA), C0FA(H0FA), C2FA(H2FA), C3FA(H3FA), C75(H75), C77(H77), C3GA(H3GA),
  C80(H80), C4GA(H4GA), C5GA(H5GA), C0HA(H0HA), C94(H94), C98(H98), C99(H99),
 C101(H101), C102(H102), C103(H103), C104(H104), C106(H106), C108(H108),
 C110(H110), C112(H112), C115(H115), C116(H116), C133(H133), C135(H135),
 C138(H138), C142(H142), C148(H148), C153(H153), C155(H155), C156(H156),
 C166(H166), C175(H175), C4(H4)
6.d Idealised Me refined as rotating group:
 C18(H18K,H18L,H18M), C6GA(H6GA,H6GB,H6GC), C3HA(H3HA,H3HB,H3HC), C8GA(H8GA,
 H8GB,H8GC)
;
_shelx_res_checksum              970
_shelx_fab_checksum              25750
_olex2_submission_special_instructions 'No special instructions were received'