#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:03:28 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/93/7049343.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_7049343
loop_
_publ_author_name
'Thakur, Gohil Singh'
'Reuter, Hans'
'Rosner, Helge'
'Fecher, Gerhard H.'
'Felser, Claudia'
'Jansen, Martin'
_publ_section_title
;
 New Ag₈PtO₆: synthesis, crystal structure, physical
 properties and theoretical analyses.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5058
_journal_page_last               5063
_journal_paper_doi               10.1039/c8dt05081c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'Ag8 O6 Pt'
_chemical_formula_weight         1154.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                87.373(2)
_cell_angle_beta                 85.141(2)
_cell_angle_gamma                71.754(2)
_cell_formula_units_Z            2
_cell_length_a                   6.1929(2)
_cell_length_b                   6.9679(3)
_cell_length_c                   10.3926(4)
_cell_measurement_reflns_used    9256
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      3.62
_cell_volume                     424.29(3)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0495
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            53858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.991
_diffrn_reflns_theta_min         3.079
_exptl_absorpt_coefficient_mu    34.446
_exptl_absorpt_correction_T_max  0.379
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.033
_exptl_crystal_description       needle
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.00989(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0139
_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)+(0.0096P)²+1.1785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2421
_reflns_number_total             2467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt05081c1.cif
_cod_data_source_block           GT_150_0m_a
_cod_depositor_comments          'Adding full bibliography for 7049343.cif.'
_cod_database_code               7049343
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.069
_shelx_estimated_absorpt_t_max   0.379
loop_
_space_group_symop_operation_xyz
'x, y, 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_occupancy
Ag1 Ag 0.5000 0.0000 0.5000 0.01032(8) Uani 1 2 d S P
Ag2 Ag 0.15310(5) 0.36129(5) 0.40412(3) 0.01266(7) Uani 1 1 d . .
Ag3 Ag 0.45965(5) 0.72034(5) 0.03903(3) 0.01299(7) Uani 1 1 d . .
Ag4 Ag 0.38106(5) 0.66550(5) 0.40157(3) 0.01422(7) Uani 1 1 d . .
Ag5 Ag 0.15740(5) 0.46569(5) 0.13429(3) 0.01256(7) Uani 1 1 d . .
Ag6 Ag -0.15132(6) 0.76423(5) 0.30374(3) 0.01579(7) Uani 1 1 d . .
Ag7 Ag -0.13760(5) 0.87525(5) 0.03108(3) 0.01290(7) Uani 1 1 d . .
Ag8 Ag 0.0000 1.0000 0.5000 0.01225(9) Uani 1 2 d S P
Ag9 Ag 0.30533(5) 1.03092(5) 0.22807(3) 0.01274(7) Uani 1 1 d . .
Pt1 Pt 0.71330(2) 0.28891(2) 0.24587(2) 0.00588(4) Uani 1 1 d . .
O1 O 0.5194(5) 0.2602(4) 0.4070(3) 0.0103(5) Uani 1 1 d . .
O2 O 0.8921(5) 0.3453(4) 0.0874(3) 0.0118(5) Uani 1 1 d . .
O3 O 0.4486(5) 0.5346(4) 0.2057(3) 0.0103(5) Uani 1 1 d . .
O4 O 0.8096(5) 0.4711(4) 0.3571(3) 0.0113(5) Uani 1 1 d . .
O5 O 0.6027(5) 0.1029(4) 0.1416(3) 0.0117(5) Uani 1 1 d . .
O6 O 0.9610(5) 0.0347(4) 0.2948(3) 0.0106(5) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
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
O1 Ag1 O1 180.0 2_656 .
O4 Ag2 O1 167.26(11) 1_455 .
O3 Ag3 O5 166.50(10) . 2_665
O2 Ag5 O3 168.81(11) 1_455 .
O4 Ag6 O6 162.80(11) 1_455 1_465
O2 Ag7 O5 176.80(11) 2_665 1_465
O6 Ag8 O6 180.0 2_666 1_465
O5 Ag9 O6 165.31(11) 1_565 1_465
O2 Pt1 O4 94.02(12) . .
O2 Pt1 O1 174.65(11) . .
O4 Pt1 O1 82.84(11) . .
O2 Pt1 O3 90.16(11) . .
O4 Pt1 O3 86.24(11) . .
O1 Pt1 O3 85.32(11) . .
O2 Pt1 O6 94.01(11) . .
O4 Pt1 O6 95.02(11) . .
O1 Pt1 O6 90.59(11) . .
O3 Pt1 O6 175.54(11) . .
O2 Pt1 O5 89.21(11) . .
O4 Pt1 O5 176.72(11) . .
O1 Pt1 O5 93.90(11) . .
O3 Pt1 O5 93.23(11) . .
O6 Pt1 O5 85.27(11) . .
Pt1 O1 Ag1 128.17(14) . .
Pt1 O1 Ag2 119.58(13) . .
Ag1 O1 Ag2 89.01(10) . .
Pt1 O2 Ag7 126.21(14) . 2_665
Pt1 O2 Ag5 111.72(13) . 1_655
Ag7 O2 Ag5 89.67(10) 2_665 1_655
Pt1 O3 Ag3 122.01(13) . .
Pt1 O3 Ag5 114.49(12) . .
Ag3 O3 Ag5 89.33(10) . .
Pt1 O3 Ag4 97.42(11) . .
Ag3 O3 Ag4 120.60(12) . .
Ag5 O3 Ag4 114.26(12) . .
Pt1 O4 Ag2 114.88(13) . 1_655
Pt1 O4 Ag6 127.34(14) . 1_655
Ag2 O4 Ag6 90.53(10) 1_655 1_655
Pt1 O5 Ag7 116.36(13) . 1_645
Pt1 O5 Ag9 115.26(13) . 1_545
Ag7 O5 Ag9 118.98(12) 1_645 1_545
Pt1 O5 Ag3 100.20(12) . 2_665
Ag7 O5 Ag3 87.00(10) 1_645 2_665
Ag9 O5 Ag3 113.35(12) 1_545 2_665
Pt1 O6 Ag8 113.46(13) . 1_645
Pt1 O6 Ag9 114.48(13) . 1_645
Ag8 O6 Ag9 99.11(11) 1_645 1_645
Pt1 O6 Ag6 112.86(12) . 1_645
Ag8 O6 Ag6 88.95(10) 1_645 1_645
Ag9 O6 Ag6 123.35(12) 1_645 1_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.048(3) 2_656
Ag1 O1 2.048(3) .
Ag2 O4 2.114(3) 1_455
Ag2 O1 2.157(3) .
Ag3 O3 2.124(3) .
Ag3 O5 2.192(3) 2_665
Ag4 O3 2.222(3) .
Ag5 O2 2.163(3) 1_455
Ag5 O3 2.199(3) .
Ag6 O4 2.172(3) 1_455
Ag6 O6 2.200(3) 1_465
Ag7 O2 2.140(3) 2_665
Ag7 O5 2.163(3) 1_465
Ag8 O6 2.161(3) 2_666
Ag8 O6 2.161(3) 1_465
Ag9 O5 2.170(3) 1_565
Ag9 O6 2.178(3) 1_465
Pt1 O2 2.000(3) .
Pt1 O4 2.008(3) .
Pt1 O1 2.016(3) .
Pt1 O3 2.021(3) .
Pt1 O6 2.024(3) .
Pt1 O5 2.033(3) .
O2 Ag7 2.140(3) 2_665
O2 Ag5 2.163(3) 1_655
O4 Ag2 2.114(3) 1_655
O4 Ag6 2.172(3) 1_655
O5 Ag7 2.163(3) 1_645
O5 Ag9 2.170(3) 1_545
O5 Ag3 2.192(3) 2_665
O6 Ag8 2.161(3) 1_645
O6 Ag9 2.178(3) 1_645
O6 Ag6 2.199(3) 1_645
