Understanding and designing one-dimensional assemblies of ligand-protected metal nanoclusters
Hossain, Sakiat; Imai, Yukari; Motohashi, Yuichi; Chen, Zhaoheng; Suzuki, Daiki; Suzuki, Taiyo; Kataoka, Yuki; Hirata, Momoko; Ono, Tasuku; Kurashige, Wataru; Kawawaki, Tokuhisa; Yamamoto, Takahiro; Negishi, Yuichi; Materials Horizons 7 (2020) 796–803; doi:10.1039/C9MH01691K

data_1556724
_publ_section_title
;
 Understanding and designing one-dimensional assemblies of
 ligand-protected metal nanoclusters
;
_journal_issue                   3
_journal_name_full               'Materials Horizons'
_journal_page_first              796
_journal_page_last               803
_journal_paper_doi               10.1039/C9MH01691K
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety         '1.13(Au3.55 C21.32 Pt1.78 S7.11)'
_chemical_formula_sum            'C24 Au4 Pt2 S8'
_chemical_formula_weight         1722.77
_chemical_name_systematic        Au4Pt2(S-isopropyl)8
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2019-09-27 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.704(2)
_cell_length_b                   12.704(2)
_cell_length_c                   12.678(2)
_cell_measurement_reflns_used    3865
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.27
_cell_volume                     2046.1(6)
_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      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.773
_diffrn_measured_fraction_theta_max 0.773
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.773
_diffrn_reflns_Laue_measured_fraction_max 0.773
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5544
_diffrn_reflns_point_group_measured_fraction_full 0.773
_diffrn_reflns_point_group_measured_fraction_max 0.773
_diffrn_reflns_theta_full        23.180
_diffrn_reflns_theta_max         23.180
_diffrn_reflns_theta_min         1.606
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    21.517
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.3820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1649 before and 0.0655 after correction. The Ratio of minimum to maximum transmission is 0.5122. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.796
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_recrystallization_method
'Vapor diffusion of MeOH to the THF solution of the cluster'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.456
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1134
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0531
_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^)+(0.1011P)^2^+7.9562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                961
_reflns_number_total             1134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9mh01691k2.cif
_cod_data_source_block           Au4Pt2(S-isopropyl)8
_cod_depositor_comments
;Adding full bibliography for 1556724--1556728.cif.

 Adding full bibliography for 1556724--1556728.cif.
;
_cod_original_cell_volume        2046.1(7)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               1556724
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Restrained distances
 C1-C2 \\sim C4-C5 \\sim C1B-C2B \\sim C4B-C5B
 with sigma of 0.01
 C2-C3 \\sim C5-C6 \\sim C2B-C3B \\sim C5B-C6B
 with sigma of 0.01
 C1-C3 \\sim C4-C6 \\sim C1B-C3B \\sim C4B-C6B
 with sigma of 0.01
 C2-S2 \\sim C5-S5 \\sim C2B-S2B \\sim C5B-S5B
 with sigma of 0.01
 S2-C1 \\sim S2-C3 \\sim S5-C4 \\sim S5-C6 \\sim S2B-C1B \\sim S2B-C3B \\sim
S5B-C4B \\sim S5B-C6B
 with sigma of 0.01
 Au1A-Pt01 \\sim Au1A-Pt02 \\sim Au1B-Pt1B \\sim Au1B-Pt2B
 with sigma of 0.005
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.002 and
sigma for terminal atoms of 0.004
3. Others
 Sof(Au1B)=Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=Sof(C6B)=Sof(S2B)=
 Sof(S5B)=1-FVAR(1)
 Sof(Pt1B)=Sof(Pt2B)=0.25*(1-FVAR(2))
 Sof(Pt01)=Sof(Pt02)=0.25*FVAR(2)
 Sof(Au1A)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(S2)=Sof(S5)=
 FVAR(1)
;
_shelx_res_checksum              63489
_olex2_submission_special_instructions 'No special instructions were received'