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_1556727
_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         '0.5(Au8 C112 Cl16 Pt4 S16)'
_chemical_formula_sum            'C56 Au4 Cl8 Pt2 S8'
_chemical_formula_weight         2390.69
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_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            8
_cell_length_a                   30.110(7)
_cell_length_b                   30.110(7)
_cell_length_c                   15.878(5)
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.71
_cell_volume                     14395(7)
_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                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15010
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        20.909
_diffrn_reflns_theta_max         20.909
_diffrn_reflns_theta_min         1.353
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.556
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.3354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1332 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.4504.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_description       irregular
_exptl_crystal_F_000             8576
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.115
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1910
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.1038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1301P)^2^+3792.4656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3015
_refine_ls_wR_factor_ref         0.3552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1084
_reflns_number_total             1910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9mh01691k2.cif
_cod_data_source_block           Au4Pt2(SCH2PhCl)8
_cod_depositor_comments
;Adding full bibliography for 1556724--1556728.cif.

 Adding full bibliography for 1556724--1556728.cif.
;
_cod_original_cell_volume        14394(8)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               1556727
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C008 \\sim C14 \\sim C2AA \\sim C8 \\sim C1AA \\sim C3AA \\sim C009 \\sim C00B
\\sim C13 \\sim C9 \\sim C4 \\sim C1 \\sim C2 \\sim C0AA: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Cl00 \\sim Cl06: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
2. Rigid body (RIGU) restrains
 C008, C14, C2AA, C8, C1AA, C3AA, C009, C00B, C13, C9, C4, C1, C2, C0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl00, Cl06
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Fitted hexagon refined as free rotating group:
 C008(C14,C2AA,C8,C1AA,C3AA), C009(C00B,C13,C9,C4,C1)
;
_shelx_shelxl_version_number     2017/1
_olex2_submission_special_instructions 'No special instructions were received'