H-bond-induced luminescence enhancement in Pt1Ag30 nanocluster and its application in methanol detection
Wang, Silan; Li, Qinzhen; Yang, Sha; Yu, Haizhu; Chai, Jinsong; Zhu, Manzhou; Nanoscale  (2022) –; doi:10.1039/D2NR03387A

data_1567755
_publ_section_title
;
 H-bond-induced luminescence enhancement in Pt1Ag30 nanocluster and its
 application in methanol detection
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/D2NR03387A
_journal_year                    2022
_chemical_formula_moiety         'C240 H302 Ag30 Cl5 N4 P8 Pt S14, 3(C24 H20 B)'
_chemical_formula_sum            'C312 H362 Ag30 B3 Cl5 N4 P8 Pt S14'
_chemical_formula_weight         8505.50
_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_creation_date             2020-08-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-09 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.6570(10)
_cell_angle_beta                 100.9490(10)
_cell_angle_gamma                100.3890(10)
_cell_formula_units_Z            2
_cell_length_a                   21.6373(4)
_cell_length_b                   23.8035(4)
_cell_length_c                   34.2827(6)
_cell_measurement_reflns_used    68461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.42
_cell_measurement_theta_min      3.51
_cell_volume                     16844.0(5)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            93418
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        62.498
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_min         3.507
_exptl_absorpt_coefficient_mu    16.271
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             8388
_refine_diff_density_max         4.586
_refine_diff_density_min         -3.272
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3248
_refine_ls_number_reflns         51330
_refine_ls_number_restraints     837
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0968
_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^)+(0.1894P)^2^+235.6993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2662
_refine_ls_wR_factor_ref         0.3053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                38174
_reflns_number_total             51330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr03387a2.cif
_cod_data_source_block           1_sq_s
_cod_database_code               1567755
_shelx_shelxl_version_number     2016/4
_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
 C09Q-C080
 2.5 with sigma of 0.01
 C06G-C084
 2.5 with sigma of 0.01
 C143-B162 \\sim C148-B162
 with sigma of 0.02
 C06M-B08H \\sim C09M-B08H \\sim C0AD-B08H \\sim C09D-B08H
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C197 \\sim C203 \\sim C173 \\sim C222 \\sim C146 \\sim C95: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C2AA \\sim C0AF \\sim C0AD \\sim C09S \\sim C09G \\sim C09O \\sim C08P \\sim
C125 \\sim C0A0 \\sim C09M \\sim C118 \\sim C0AA: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
Uanis(C09K) \\sim Ueq, Uanis(C05J) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C07P) \\sim Ueq, Uanis(C07Q) \\sim Ueq, Uanis(C09E) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C197) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C173) \\sim Ueq,
Uanis(C222) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C1AA)
\\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C180) \\sim Ueq, Uanis(C166) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C06U) \\sim Ueq, Uanis(C08K) \\sim Ueq, Uanis(C06I) \\sim Ueq,
Uanis(C02V) \\sim Ueq, Uanis(C0AG) \\sim Ueq, Uanis(C07H) \\sim Ueq,
Uanis(C06E) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02B) \\sim Ueq,
Uanis(C04X) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03P) \\sim Ueq, Uanis(C06R) \\sim Ueq, Uanis(C07Z) \\sim Ueq,
Uanis(C113) \\sim Ueq, Uanis(C0A8) \\sim Ueq, Uanis(C0A2) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C90) \\sim Ueq, Uanis(C08Y) \\sim Ueq, Uanis(C05K) \\sim Ueq, Uanis(C03V)
\\sim Ueq, Uanis(C09U) \\sim Ueq, Uanis(C06Z) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C040) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C050) \\sim Ueq,
Uanis(C07O) \\sim Ueq, Uanis(C09Y) \\sim Ueq, Uanis(C092) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AF) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C09O) \\sim Ueq,
Uanis(C09G) \\sim Ueq, Uanis(C09S) \\sim Ueq, Uanis(C0AD) \\sim Ueq,
Uanis(C08P) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C0A0) \\sim Ueq,
Uanis(C09M) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(B162) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C06T) \\sim Ueq, Uanis(C08B) \\sim Ueq, Uanis(C08T) \\sim Ueq,
Uanis(C093) \\sim Ueq, Uanis(C09D) \\sim Ueq, Uanis(C09L) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C06G) \\sim Ueq, Uanis(C09Q) \\sim Ueq, Uanis(C07R) \\sim Ueq,
Uanis(C07B) \\sim Ueq, Uanis(C080) \\sim Ueq, Uanis(C084) \\sim Ueq,
Uanis(C04R) \\sim Ueq, Uanis(C06Q) \\sim Ueq, Uanis(C04Q) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2AA) = Uanis(C0AF) = Uanis(C09O)
Uanis(C148) = Uanis(C1AA) = Uanis(C166) = Uanis(C180) = Uanis(C143) =
Uanis(C123)
4. Rigid body (RIGU) restrains
 C05J, C07Q, C09E, C07P, C09K, C3AA, P1L
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P1L, C05P, C07C, C08C, C0A6, C0A9, C99
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P01K, C072, C08S, C109, C171, C091, C107
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P01H, C08G, C09N, C08L, C082, C04V, C85
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C136, C114, C103, C117, C84, C77, B162
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 B162, C08M, C087, C0AC, C08E, C08D, C094
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5.a Ternary CH refined with riding coordinates:
 C01X(H01X), C030(H030), C037(H037), C038(H038), C03C(H03I), C03F(H03K),
 C03L(H03R), C03M(H03S), C03W(H03), C04A(H04K), C04D(H04P), C04X(H3AA),
 C053(H053), C055(H055), C057(H057), C05F(H05M), C05H(H05O), C05I(H05P),
 C05T(H05), C05U(H6AA), C05V(H7AA), C05Y(H9AA), C064(H064), C06A(H06J),
 C06C(H06L), C06D(H06M), C06G(H06R), C06O(H06Z), C06X(H5BA), C07E(H07J),
 C07H(H07O), C07L(H07S), C07M(H07T), C07R(H07X), C07T(H07Y), C07W(H07Z),
 C084(H084), C086(H086), C08K(H08N), C08U(H08X), C090(H090), C09Z(H09Z)
5.b Secondary CH2 refined with riding coordinates:
 C01S(H01A,H01B), C020(H02A,H02B), C021(H02C,H02D), C024(H02E,H02F), C028(H02G,
 H02H), C029(H02I,H02J), C02A(H02K,H02L), C02B(H02M,H02N), C02I(H02O,H02P),
 C02K(H02Q,H02R), C02L(H02S,H02T), C02S(H02U,H02V), C02V(H02X,H02Y), C036(H03D,
 H03E), C039(H03F,H03G), C03G(H03L,H03M), C03H(H03N,H03O), C03J(H03P,H03Q),
 C03Q(H03U,H03V), C03R(H03W,H03X), C042(H04A,H04B), C043(H04C,H04D), C045(H04E,
 H04F), C047(H04G,H04H), C049(H04I,H04J), C04B(H04L,H04M), C04C(H04N,H04O),
 C04H(H04R,H04S), C04O(H04V,H04W), C04P(H04X,H04Y), C04Q(H04Z,HD), C04S(H04,HE),
  C04Z(H5AA,HF), C052(H05A,H05B), C054(H05C,H05D), C056(H05E,H05F), C05B(H05H,
 H05I), C05D(H05J,H05K), C05L(H05R,H05S), C05M(H05T,H05U), C05O(H05W,H05X),
 C05Q(H05Y,HG), C05R(H05Z,HH), C05X(H8AA,HI), C060(H06A,H06B), C063(H06C,H06D),
 C067(H06H,H06I), C06E(H06N,H06O), C06F(H06P,H06Q), C06H(H06S,H06T), C06I(H06U,
 H06V), C06N(H06Y,HJ), C06P(H06,HK), C06Q(H0BA,HL), C06U(H2BA,HM), C06V(H3BA,
 HN), C06W(H4BA,HO), C075(H07A,H07B), C076(H07C,H07D), C07B(H07E,H07F),
 C07D(H07H,H07I), C07F(H07K,H07L), C07G(H07M,H07N), C07N(H07U,H07V), C07X(H07,
 HP), C07Y(H7BA,HQ), C080(H08A,H08B), C081(H08C,H08D), C083(H08E,H08F),
 C085(H08G,H08H), C08F(H08J,H08K), C08N(H08P,H08Q), C08Q(H08T,H08U), C08R(H08V,
 H08W), C096(H09A,H09B), C099(H09C,H09D), C09B(H09F,H09G), C09I(H09H,H09I),
 C09P(H09M,H09O), C09Q(H09P,H09Q), C0A5(H0AB,H0AC), C0AE(H0AD,H0AE), C0AG(H0AF,
 H0AG), C10(H10A,H10B)
5.c Aromatic/amide H refined with riding coordinates:
 C01Y(H01Y), C02F(H02), C02H(H2CA), C02T(H3CA), C02U(H02W), C032(H032),
 C033(H033), C034(H034), C03A(H03H), C03D(H4CA), C03E(H03J), C03I(H5CA),
 C03K(H6CA), C03O(H03T), C03S(H03Y), C03T(H7CA), C03X(H8CA), C03Y(H9CA),
 C041(H041), C044(H044), C048(H048), C04F(H0DA), C04G(H04Q), C04J(H04T),
 C04K(H04U), C04M(H1DA), C04T(H0AA), C04V(H1AA), C04W(H2AA), C04Y(H4AA),
 C050(H050), C051(H051), C058(H058), C059(H059), C05A(H05G), C05C(H4DA),
 C05E(H05L), C05G(H05N), C05K(H05Q), C05N(H05V), C05W(H2DA), C061(H061),
 C062(H062), C068(H068), C069(H069), C06B(H06K), C06J(H06W), C06K(H06X),
 C06L(H3DA), C06S(H1BA), C06Z(H6BA), C070(H070), C071(H071), C08S(H08S),
 C109(H109), C171(H171), C091(H091), C107(H107), C073(H073), C078(H078),
 C079(H079), C07C(H07G), C07I(H07P), C07J(H07Q), C07K(H07R), C07O(H07W),
 C07S(H5DA), C07U(H6DA), C082(H082), C087(H087), C0AC(H0AK), C08E(H1EA),
 C094(H094), C08D(H2EA), C088(H088), C089(H089), C08C(H08I), C08I(H08L),
 C08J(H08M), C08L(H08O), C08O(H08R), C08P(H7DA), C125(H125), C0A0(H0A0),
 C118(H118), C0AA(H0AI), C08W(H08Y), C08X(H08Z), C08Y(H08), C092(H092),
 C095(H095), C098(H098), C09A(H09E), C08B(H8DA), C09L(H09R), C08T(H9DA),
 C093(H093), C06T(H0EA), C09J(H09J), C09K(H09K), C3AA(H3AB), C07P(H8BA),
 C09E(H09L), C07Q(H9BA), C09N(H09N), C09T(H09T), C09U(H09U), C09W(H09W),
 C09Y(H09Y), C0A6(H0A6), C0A9(H0A9), C0AF(H0AJ), C2AA(H2AB), C09O(H09S),
 C09G(H09V), C09S(H09X), C0AH(H0AH), C146(H146), C222(H222), C173(H173),
 C203(H203), C197(H197), C103(H103), C136(H136), C143(H143), C148(H148),
 C1AA(H1AB), C166(H166), C180(H180), C77(H77), C84(H84), C117(H117), C99(H99),
 C85(H85), C113(H113), C0A8(H0A8), C0A2(H0A2), C06R(H0CA), C07Z(H1CA), C90(H90)
5.d Fitted hexagon refined as free rotating group:
 C072(C08S,C109,C171,C091,C107), C087(C08M,C0AC,C08E,C094,C08D), C08P(C125,
 C0A0,C09M,C118,C0AA), C09D(C08B,C09L,C08T,C093,C06T), C09K(C3AA,C07P,C09E,C07Q,
 C05J), C0AF(C2AA,C09O,C09G,C09S,C0AD), C95(C146,C222,C173,C203,C197),
 C143(C123,C148,C1AA,C166,C180), C113(C0A8,C0A2,C03P,C06R,C07Z)
5.e Idealised Me refined as rotating group:
 C02Y(H02Z,H,HA), C031(H03A,H03B,H03C), C03U(H03Z,HB,HC), C066(H06E,H06F,H06G)
;
_shelx_res_checksum              60341
_shelx_fab_checksum              20249
_olex2_submission_special_instructions 'No special instructions were received'