#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:57:13 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/67/1556724.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1556724
loop_
_publ_author_name
'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'
_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       'ω 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 λ/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/[σ²(Fo²)+(0.1011P)²+7.9562P] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1A Au 0.92133(6) 0.69181(6) 0.39035(6) 0.0183(4) Uani 0.888(2) 1 d D U . A 1
Au1B Au 0.9229(5) 0.6928(5) 0.8638(6) 0.0262(19) Uani 0.112(2) 1 d D U . A 2
C1 C 0.9924(15) 0.7020(16) 0.0276(12) 0.034(3) Uani 0.888(2) 1 d D U . A 1
C2 C 1.0158(13) 0.7133(14) 0.1476(15) 0.0285(16) Uani 0.888(2) 1 d D U . A 1
C3 C 1.1154(10) 0.6539(16) 0.1789(16) 0.032(3) Uani 0.888(2) 1 d D U . A 1
C4 C 0.9674(14) 0.6442(14) 0.7571(12) 0.0255(16) Uani 0.888(2) 1 d D U . A 1
C5 C 0.9903(13) 0.6256(13) 0.6379(14) 0.0239(13) Uani 0.888(2) 1 d D U . A 1
C6 C 1.1077(12) 0.6252(16) 0.6139(14) 0.0243(19) Uani 0.888(2) 1 d D U . A 1
C1B C 0.900(7) 0.638(9) 0.503(6) 0.0218(16) Uani 0.112(2) 1 d D U . A 2
C2B C 0.971(6) 0.633(5) 0.603(5) 0.0239(12) Uani 0.112(2) 1 d D U . A 2
C3B C 1.087(5) 0.650(10) 0.576(8) 0.0241(19) Uani 0.112(2) 1 d D U . A 2
C4B C 0.949(11) 0.749(14) 1.222(8) 0.064(13) Uani 0.112(2) 1 d D U . A 2
C5B C 1.006(6) 0.682(8) 1.137(7) 0.064(13) Uani 0.112(2) 1 d D U . A 2
C6B C 1.092(8) 0.744(14) 1.081(11) 0.064(13) Uani 0.112(2) 1 d D U . A 2
Pt01 Pt 0.750000 0.750000 0.57861(13) 0.0140(5) Uani 0.888(2) 4 d DS TU P A 1
Pt02 Pt 0.750000 0.750000 0.20177(12) 0.0156(5) Uani 0.888(2) 4 d DS TU P A 1
Pt1B Pt 0.750000 0.750000 0.6770(7) 0.0161(12) Uani 0.112(2) 4 d DS TU P A 2
Pt2B Pt 0.750000 0.750000 1.0511(8) 0.023(2) Uani 0.112(2) 4 d DS TU P A 2
S2 S 0.9045(4) 0.6510(4) 0.2164(4) 0.0263(12) Uani 0.888(2) 1 d D U . A 1
S5 S 0.9319(4) 0.7386(4) 0.5682(4) 0.0236(10) Uani 0.888(2) 1 d D U . A 1
S2B S 0.929(3) 0.743(3) 0.687(3) 0.0240(13) Uani 0.112(2) 1 d D U . A 2
S5B S 0.905(5) 0.650(5) 1.037(5) 0.064(13) Uani 0.112(2) 1 d D U . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Au1A Au1A Au1A 90.0 4_565 2_655
S2 Au1A Au1A 79.35(13) . 4_565
S2 Au1A Au1A 99.37(13) . 2_655
S2 Au1A S5 177.39(18) . .
S5 Au1A Au1A 78.28(13) . 2_655
S5 Au1A Au1A 99.44(12) . 4_565
Au1B Au1B Au1B 90.000(2) 2_655 4_565
S2B Au1B Au1B 98.9(9) . 4_565
S2B Au1B Au1B 76.7(10) . 2_655
S5B Au1B Au1B 78.7(14) . 4_565
S5B Au1B Au1B 99.7(15) . 2_655
S5B Au1B S2B 175.7(18) . .
C1 C2 S2 106.1(10) . .
C3 C2 C1 111.5(13) . .
C3 C2 S2 107.5(11) . .
C4 C5 S5 105.8(10) . .
C6 C5 C4 112.2(13) . .
C6 C5 S5 107.6(11) . .
C1B C2B S2B 105.9(12) . .
C3B C2B C1B 111.9(16) . .
C3B C2B S2B 107.5(13) . .
C4B C5B S5B 106.0(12) . .
C6B C5B C4B 111.9(16) . .
C6B C5B S5B 107.5(13) . .
S5 Pt01 S5 89.815(17) 4_565 .
S5 Pt01 S5 173.5(3) 4_565 2_655
S5 Pt01 S5 89.815(17) 4_565 3_665
S5 Pt01 S5 89.815(17) 3_665 2_655
S5 Pt01 S5 173.5(3) 3_665 .
S5 Pt01 S5 89.815(17) 2_655 .
S2 Pt02 S2 89.64(2) . 2_655
S2 Pt02 S2 170.9(3) 2_655 4_565
S2 Pt02 S2 89.64(2) . 4_565
S2 Pt02 S2 89.64(2) 2_655 3_665
S2 Pt02 S2 170.9(3) . 3_665
S2 Pt02 S2 89.64(2) 4_565 3_665
S2B Pt1B S2B 173(2) 2_655 4_565
S2B Pt1B S2B 89.81(12) 2_655 3_665
S2B Pt1B S2B 89.81(13) 2_655 .
S2B Pt1B S2B 89.81(12) 4_565 .
S2B Pt1B S2B 89.81(13) 4_565 3_665
S2B Pt1B S2B 173(2) 3_665 .
S5B Pt2B S5B 89.7(2) 4_565 3_665
S5B Pt2B S5B 89.7(2) 2_655 3_665
S5B Pt2B S5B 89.7(2) 4_565 .
S5B Pt2B S5B 89.7(2) 2_655 .
S5B Pt2B S5B 172(3) 3_665 .
Au1A S2 Pt02 91.90(19) . .
C2 S2 Au1A 106.8(6) . .
C2 S2 Pt02 112.1(6) . .
C5 S5 Au1A 106.7(6) . .
C5 S5 Pt01 115.0(6) . .
Pt01 S5 Au1A 90.78(18) . .
C2B S2B Au1B 111(3) . .
C2B S2B Pt1B 106(3) . .
Pt1B S2B Au1B 91.8(14) . .
Au1B S5B Pt2B 91(2) . .
C5B S5B Au1B 122(4) . .
C5B S5B Pt2B 114(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1A Au1A 3.2509(12) 4_565
Au1A Au1A 3.2510(12) 2_655
Au1A S2 2.275(6) .
Au1A S5 2.336(6) .
Au1B Au1B 3.272(8) 2_655
Au1B Au1B 3.272(8) 4_565
Au1B S2B 2.33(4) .
Au1B S5B 2.28(6) .
C1 C2 1.56(2) .
C2 C3 1.53(2) .
C2 S2 1.840(16) .
C4 C5 1.56(2) .
C5 C6 1.52(2) .
C5 S5 1.842(16) .
C1B C2B 1.56(2) .
C2B C3B 1.52(2) .
C2B S2B 1.842(18) .
C4B C5B 1.56(2) .
C5B C6B 1.52(2) .
C5B S5B 1.841(18) .
Pt01 S5 2.319(5) 2_655
Pt01 S5 2.319(5) 3_665
Pt01 S5 2.319(5) .
Pt01 S5 2.319(5) 4_565
Pt02 S2 2.339(5) .
Pt02 S2 2.339(5) 4_565
Pt02 S2 2.339(5) 3_665
Pt02 S2 2.339(5) 2_655
Pt1B S2B 2.28(4) 2_655
Pt1B S2B 2.28(4) 4_565
Pt1B S2B 2.28(4) 3_665
Pt1B S2B 2.28(4) .
Pt2B S5B 2.35(6) 4_565
Pt2B S5B 2.35(6) .
Pt2B S5B 2.35(6) 2_655
Pt2B S5B 2.35(6) 3_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C1 C2 S2 Au1A -170.0(10)
C1 C2 S2 Pt02 -70.8(11)
C3 C2 S2 Au1A 70.5(12)
C3 C2 S2 Pt02 169.7(10)
C4 C5 S5 Au1A -164.2(9)
C4 C5 S5 Pt01 -65.2(11)
C6 C5 S5 Au1A 75.8(12)
C6 C5 S5 Pt01 174.8(10)
C1B C2B S2B Au1B 139(5)
C1B C2B S2B Pt1B 40(5)
C3B C2B S2B Au1B -102(5)
C3B C2B S2B Pt1B 160(5)
C4B C5B S5B Au1B 123(7)
C4B C5B S5B Pt2B 14(7)
C6B C5B S5B Au1B 3(8)
C6B C5B S5B Pt2B -106(8)
