#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:42:31 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131564.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_7131564
loop_
_publ_author_name
'Zhang, Jiayao'
'Bhattacharya, Saurav'
'Müller, Anja B'
'Kiss, Levente'
'Silvestru, Cristian'
'Kuhnert, Nikolai'
'Kortz, Ulrich'
_publ_section_title
;
 Mixed noble metal-oxo clusters: platinum(IV)-gold(III) oxoanion
 [PtIV₂AuIII₃O₆((CH₃)₂AsO₂)₆]<sup/>.
;
_journal_issue                   39
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5918
_journal_page_last               5921
_journal_paper_doi               10.1039/d3cc00243h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C12 H36 As6 Au3 Cl N Na3 O27 Pt2'
_chemical_formula_weight         2161.44
_space_group_crystal_system      hexagonal
_space_group_IT_number           174
_space_group_name_Hall           'P -6'
_space_group_name_H-M_alt        'P -6'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-22 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.933(3)
_cell_length_b                   10.933(3)
_cell_length_c                   20.585(5)
_cell_measurement_reflns_used    2531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.850
_cell_measurement_theta_min      3.667
_cell_volume                     2130.9(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22878
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.850
_diffrn_reflns_theta_max         24.850
_diffrn_reflns_theta_min         3.667
_exptl_absorpt_coefficient_mu    10.817
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.034
_refine_diff_density_max         5.723
_refine_diff_density_min         -3.135
_refine_diff_density_rms         0.376
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0606
_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/[σ²(Fo²)+(0.0889P)²+83.1903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1632
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2230
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00243h2.cif
_cod_data_source_block           Na-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7131563--7131565.cif.
;
_cod_original_cell_volume        2130.9(12)
_cod_database_code               7131564
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+y, -x, -z'
'-y, x-y, -z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -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
Au Au 0.43891(17) 0.15745(17) 1.000000 0.0225(5) Uani 1 2 d S T P . .
Pt Pt 0.666667 0.333333 0.88014(10) 0.0156(5) Uani 1 3 d S T P . .
As As 0.6854(4) 0.6297(3) 0.85152(18) 0.0235(8) Uani 1 1 d D . . . .
C1 C 0.588(4) 0.695(5) 0.797(2) 0.057(9) Uani 1 1 d D U . . .
H1A H 0.613871 0.789404 0.809565 0.085 Uiso 1 1 calc R U . . .
H1B H 0.614130 0.693860 0.752840 0.085 Uiso 1 1 calc R U . . .
H1C H 0.488351 0.634128 0.802338 0.085 Uiso 1 1 calc R U . . .
C2 C 0.8825(17) 0.760(4) 0.849(3) 0.057(9) Uani 1 1 d D U . . .
H2A H 0.901135 0.847860 0.867680 0.085 Uiso 1 1 calc R U . . .
H2B H 0.931214 0.722375 0.873848 0.085 Uiso 1 1 calc R U . . .
H2C H 0.914801 0.773984 0.805048 0.085 Uiso 1 1 calc R U . . .
Cl Cl 0.333333 0.666667 1.000000 0.040(6) Uani 1 6 d S T P . .
N N 1.000000 1.000000 1.000000 0.058(10) Uani 1 6 d S TU P . .
Na Na 0.652(2) 0.823(2) 1.000000 0.033(5) Uani 1 2 d S TU P . .
O1 O 0.625(3) 0.466(3) 0.8217(14) 0.034(6) Uani 1 1 d . U . . .
O2 O 0.501(3) 0.304(2) 0.9334(12) 0.026(5) Uani 1 1 d . U . . .
O3 O 0.648(2) 0.641(2) 0.9360(13) 0.028(5) Uani 1 1 d . U . . .
O4 O 0.899(5) 1.009(5) 1.000000 0.057(12) Uani 1 2 d S TU P . .
O5 O 0.577(3) 0.914(3) 0.9160(14) 0.041(7) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
O3 Au O3 85.5(15) 4_655 3_657 ?
O3 Au O2 92.4(10) 4_655 . ?
O3 Au O2 174.7(11) 3_657 . ?
O3 Au O2 174.7(11) 4_655 6_557 ?
O3 Au O2 92.4(10) 3_657 6_557 ?
O2 Au O2 89.2(14) . 6_557 ?
O2 Pt O2 92.7(10) 4_655 5_665 ?
O2 Pt O2 92.7(10) 4_655 . ?
O2 Pt O2 92.7(10) 5_665 . ?
O2 Pt O1 90.6(10) 4_655 5_665 ?
O2 Pt O1 86.4(10) 5_665 5_665 ?
O2 Pt O1 176.6(10) . 5_665 ?
O2 Pt O1 176.6(10) 4_655 . ?
O2 Pt O1 90.6(10) 5_665 . ?
O2 Pt O1 86.4(10) . . ?
O1 Pt O1 90.3(11) 5_665 . ?
O2 Pt O1 86.4(10) 4_655 4_655 ?
O2 Pt O1 176.6(10) 5_665 4_655 ?
O2 Pt O1 90.6(10) . 4_655 ?
O1 Pt O1 90.3(11) 5_665 4_655 ?
O1 Pt O1 90.3(11) . 4_655 ?
O1 As O3 116.3(12) . . ?
O1 As C2 118.6(18) . . ?
O3 As C2 100.5(19) . . ?
O1 As C1 101.0(18) . . ?
O3 As C1 110.5(18) . . ?
C2 As C1 110.0(15) . . ?
Na Cl Na 120.000(7) 3_667 . ?
Na Cl Na 120.000(6) 3_667 2_567 ?
Na Cl Na 120.000(3) . 2_567 ?
O4 N O4 120.00(10) 3_767 . ?
O4 N O4 120.00(4) 3_767 2_677 ?
O4 N O4 120.00(4) . 2_677 ?
O5 Na O5 95.0(15) 6_557 . ?
O5 Na O3 94.8(9) 6_557 6_557 ?
O5 Na O3 155.0(13) . 6_557 ?
O5 Na O3 155.0(13) 6_557 . ?
O5 Na O3 94.8(9) . . ?
O3 Na O3 67.8(13) 6_557 . ?
O5 Na O4 97.0(12) 6_557 . ?
O5 Na O4 97.0(12) . . ?
O3 Na O4 104.5(12) 6_557 . ?
O3 Na O4 104.5(12) . . ?
O5 Na Cl 71.8(9) 6_557 . ?
O5 Na Cl 71.8(9) . . ?
O3 Na Cl 89.6(9) 6_557 . ?
O3 Na Cl 89.6(9) . . ?
O4 Na Cl 162.9(13) . . ?
As O1 Pt 114.9(15) . . ?
Au O2 Pt 115.9(11) . . ?
As O3 Au 117.9(13) . 2_667 ?
As O3 Na 133.2(12) . . ?
Au O3 Na 98.9(11) 2_667 . ?
N O4 Na 130(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au O3 1.94(2) 4_655 ?
Au O3 1.94(2) 3_657 ?
Au O2 1.95(2) . ?
Au O2 1.95(2) 6_557 ?
Pt O2 2.00(2) 4_655 ?
Pt O2 2.00(2) 5_665 ?
Pt O2 2.00(2) . ?
Pt O1 2.10(3) 5_665 ?
Pt O1 2.10(3) . ?
Pt O1 2.10(3) 4_655 ?
As O1 1.69(3) . ?
As O3 1.80(3) . ?
As C2 1.898(15) . ?
As C1 1.905(15) . ?
Cl Na 3.02(2) 3_667 ?
Cl Na 3.02(2) . ?
Cl Na 3.02(2) 2_567 ?
N O4 1.16(5) 3_767 ?
N O4 1.16(5) . ?
N O4 1.16(5) 2_677 ?
Na O5 2.34(3) 6_557 ?
Na O5 2.34(3) . ?
Na O3 2.36(3) 6_557 ?
Na O3 2.36(3) . ?
Na O4 2.43(5) . ?
