#------------------------------------------------------------------------------
#$Date: 2022-11-24 01:52:25 +0200 (Thu, 24 Nov 2022) $
#$Revision: 279518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711827.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_7711827
loop_
_publ_author_name
'Makhaneva, Anastasiya Yu'
'Zakharova, Elena Yu'
'Nesterenko, Sergey N.'
'Lyssenko, Konstantin'
'Kuznetsov, Alexey N.'
_publ_section_title
;
 Merging the AuCu3- and BaAl4-based structure motifs: flux-assisted
 synthesis, crystal, and electronic structure of Ca2Pt7XP4-δ phosphide
 platinides (X=Al, Ti, and Zn)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03367D
_journal_year                    2022
_chemical_formula_moiety         'Al Ca2 P3 Pt7'
_chemical_formula_sum            'Al Ca2 P3 Pt7'
_chemical_formula_weight         1565.68
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-18 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9893(6)
_cell_length_b                   3.9893(6)
_cell_length_c                   26.832(5)
_cell_measurement_reflns_used    832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.6
_cell_volume                     427.02(12)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019), PLATON (Spek, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            1067
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.964
_diffrn_reflns_theta_min         1.518
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    115.985
_exptl_absorpt_correction_T_max  0.0119
_exptl_absorpt_correction_T_min  0.0012
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    12.177
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.802
_refine_diff_density_min         -2.203
_refine_diff_density_rms         0.502
_refine_ls_extinction_coef       0.00142(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0248
_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)+(0.0289P)²+0.0467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                201
_reflns_number_total             220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03367d2.cif
_cod_data_source_block           x
_cod_original_cell_volume        427.02(15)
_cod_database_code               7711827
_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.
;
_shelx_estimated_absorpt_t_min   0.090
_shelx_estimated_absorpt_t_max   0.205
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
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
Ca1 Ca 0.000000 0.000000 0.3347(2) 0.0196(12) Uani 1 8 d S T P . .
Al1 Al 0.000000 0.000000 0.500000 0.0086(19) Uani 1 16 d S T P . .
Pt3 Pt 0.000000 0.000000 0.000000 0.0148(3) Uani 1 16 d S T P . .
Pt2 Pt 0.000000 0.000000 0.20675(4) 0.0135(3) Uani 1 8 d S T P . .
Pt1 Pt 0.000000 0.500000 0.07178(3) 0.0138(3) Uani 1 4 d S T P . .
P2 P 0.500000 0.000000 0.250000 0.013(4) Uani 0.50(4) 8 d S T . . .
P1 P 0.000000 0.000000 0.1231(3) 0.0132(12) Uani 1 8 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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
_geom_angle_publ_flag
P2 Ca1 P2 55.59(9) 25_545 1_455 ?
P2 Ca1 P2 82.51(15) 25_545 25 ?
P2 Ca1 P2 55.59(9) 1_455 25 ?
P2 Ca1 P2 55.59(9) 25_545 . ?
P2 Ca1 P2 82.51(15) 1_455 . ?
P2 Ca1 P2 55.59(9) 25 . ?
P2 Ca1 Pt2 44.79(5) 25_545 25_445 ?
P2 Ca1 Pt2 44.79(5) 1_455 25_445 ?
P2 Ca1 Pt2 99.07(15) 25 25_445 ?
P2 Ca1 Pt2 99.07(15) . 25_445 ?
P2 Ca1 Pt2 99.07(15) 25_545 25 ?
P2 Ca1 Pt2 99.07(15) 1_455 25 ?
P2 Ca1 Pt2 44.79(5) 25 25 ?
P2 Ca1 Pt2 44.79(5) . 25 ?
Pt2 Ca1 Pt2 136.9(2) 25_445 25 ?
P2 Ca1 Pt2 99.07(15) 25_545 25_455 ?
P2 Ca1 Pt2 44.79(5) 1_455 25_455 ?
P2 Ca1 Pt2 44.79(5) 25 25_455 ?
P2 Ca1 Pt2 99.07(15) . 25_455 ?
Pt2 Ca1 Pt2 82.25(7) 25_445 25_455 ?
Pt2 Ca1 Pt2 82.25(7) 25 25_455 ?
P2 Ca1 Pt2 44.79(5) 25_545 25_545 ?
P2 Ca1 Pt2 99.07(15) 1_455 25_545 ?
P2 Ca1 Pt2 99.07(15) 25 25_545 ?
P2 Ca1 Pt2 44.79(5) . 25_545 ?
Pt2 Ca1 Pt2 82.25(7) 25_445 25_545 ?
Pt2 Ca1 Pt2 82.25(7) 25 25_545 ?
Pt2 Ca1 Pt2 136.9(2) 25_455 25_545 ?
P2 Ca1 P1 135.44(13) 25_545 25 ?
P2 Ca1 P1 135.44(13) 1_455 25 ?
P2 Ca1 P1 81.19(11) 25 25 ?
P2 Ca1 P1 81.19(11) . 25 ?
Pt2 Ca1 P1 179.7(2) 25_445 25 ?
Pt2 Ca1 P1 43.38(12) 25 25 ?
Pt2 Ca1 P1 97.85(4) 25_455 25 ?
Pt2 Ca1 P1 97.85(4) 25_545 25 ?
P2 Ca1 P1 81.19(11) 25_545 25_445 ?
P2 Ca1 P1 81.19(11) 1_455 25_445 ?
P2 Ca1 P1 135.44(13) 25 25_445 ?
P2 Ca1 P1 135.44(13) . 25_445 ?
Pt2 Ca1 P1 43.38(12) 25_445 25_445 ?
Pt2 Ca1 P1 179.7(2) 25 25_445 ?
Pt2 Ca1 P1 97.85(4) 25_455 25_445 ?
Pt2 Ca1 P1 97.85(4) 25_545 25_445 ?
P1 Ca1 P1 136.3(3) 25 25_445 ?
P2 Ca1 P1 135.44(13) 25_545 25_455 ?
P2 Ca1 P1 81.19(11) 1_455 25_455 ?
P2 Ca1 P1 81.19(11) 25 25_455 ?
P2 Ca1 P1 135.44(13) . 25_455 ?
Pt2 Ca1 P1 97.85(4) 25_445 25_455 ?
Pt2 Ca1 P1 97.85(4) 25 25_455 ?
Pt2 Ca1 P1 43.38(12) 25_455 25_455 ?
Pt2 Ca1 P1 179.7(2) 25_545 25_455 ?
P1 Ca1 P1 82.05(11) 25 25_455 ?
P1 Ca1 P1 82.05(11) 25_445 25_455 ?
P2 Ca1 P1 81.19(11) 25_545 25_545 ?
P2 Ca1 P1 135.44(13) 1_455 25_545 ?
P2 Ca1 P1 135.44(13) 25 25_545 ?
P2 Ca1 P1 81.19(11) . 25_545 ?
Pt2 Ca1 P1 97.85(4) 25_445 25_545 ?
Pt2 Ca1 P1 97.85(4) 25 25_545 ?
Pt2 Ca1 P1 179.7(2) 25_455 25_545 ?
Pt2 Ca1 P1 43.38(12) 25_545 25_545 ?
P1 Ca1 P1 82.05(11) 25 25_545 ?
P1 Ca1 P1 82.05(11) 25_445 25_545 ?
P1 Ca1 P1 136.3(3) 25_455 25_545 ?
Pt1 Al1 Pt1 180.00(2) 27_445 11 ?
Pt1 Al1 Pt1 61.152(15) 27_445 25_455 ?
Pt1 Al1 Pt1 118.848(15) 11 25_455 ?
Pt1 Al1 Pt1 118.848(15) 27_445 9_545 ?
Pt1 Al1 Pt1 61.152(15) 11 9_545 ?
Pt1 Al1 Pt1 180.00(2) 25_455 9_545 ?
Pt1 Al1 Pt1 92.01(3) 27_445 27_455 ?
Pt1 Al1 Pt1 87.99(3) 11 27_455 ?
Pt1 Al1 Pt1 61.152(15) 25_455 27_455 ?
Pt1 Al1 Pt1 118.848(16) 9_545 27_455 ?
Pt1 Al1 Pt1 118.848(15) 27_445 9_445 ?
Pt1 Al1 Pt1 61.152(15) 11 9_445 ?
Pt1 Al1 Pt1 87.99(3) 25_455 9_445 ?
Pt1 Al1 Pt1 92.01(3) 9_545 9_445 ?
Pt1 Al1 Pt1 118.848(15) 27_455 9_445 ?
Pt1 Al1 Pt1 87.99(3) 27_445 11_545 ?
Pt1 Al1 Pt1 92.01(3) 11 11_545 ?
Pt1 Al1 Pt1 118.848(15) 25_455 11_545 ?
Pt1 Al1 Pt1 61.152(15) 9_545 11_545 ?
Pt1 Al1 Pt1 180.0 27_455 11_545 ?
Pt1 Al1 Pt1 61.152(15) 9_445 11_545 ?
Pt1 Al1 Pt1 61.152(15) 27_445 25 ?
Pt1 Al1 Pt1 118.848(16) 11 25 ?
Pt1 Al1 Pt1 92.01(3) 25_455 25 ?
Pt1 Al1 Pt1 87.99(3) 9_545 25 ?
Pt1 Al1 Pt1 61.152(15) 27_455 25 ?
Pt1 Al1 Pt1 180.0 9_445 25 ?
Pt1 Al1 Pt1 118.848(15) 11_545 25 ?
Pt1 Al1 Pt3 120.576(8) 27_445 9 ?
Pt1 Al1 Pt3 59.424(8) 11 9 ?
Pt1 Al1 Pt3 120.576(8) 25_455 9 ?
Pt1 Al1 Pt3 59.424(8) 9_545 9 ?
Pt1 Al1 Pt3 59.424(8) 27_455 9 ?
Pt1 Al1 Pt3 120.576(8) 9_445 9 ?
Pt1 Al1 Pt3 120.576(8) 11_545 9 ?
Pt1 Al1 Pt3 59.424(8) 25 9 ?
Pt1 Al1 Pt3 59.424(8) 27_445 9_445 ?
Pt1 Al1 Pt3 120.576(8) 11 9_445 ?
Pt1 Al1 Pt3 59.424(8) 25_455 9_445 ?
Pt1 Al1 Pt3 120.576(8) 9_545 9_445 ?
Pt1 Al1 Pt3 120.576(8) 27_455 9_445 ?
Pt1 Al1 Pt3 59.424(8) 9_445 9_445 ?
Pt1 Al1 Pt3 59.424(8) 11_545 9_445 ?
Pt1 Al1 Pt3 120.576(8) 25 9_445 ?
Pt3 Al1 Pt3 180.0 9 9_445 ?
Pt1 Al1 Pt3 120.576(8) 27_445 9_455 ?
Pt1 Al1 Pt3 59.424(8) 11 9_455 ?
Pt1 Al1 Pt3 59.424(8) 25_455 9_455 ?
Pt1 Al1 Pt3 120.576(8) 9_545 9_455 ?
Pt1 Al1 Pt3 59.424(8) 27_455 9_455 ?
Pt1 Al1 Pt3 59.424(8) 9_445 9_455 ?
Pt1 Al1 Pt3 120.576(8) 11_545 9_455 ?
Pt1 Al1 Pt3 120.576(8) 25 9_455 ?
Pt3 Al1 Pt3 90.0 9 9_455 ?
Pt3 Al1 Pt3 90.0 9_445 9_455 ?
Pt1 Al1 Pt3 59.424(8) 27_445 9_545 ?
Pt1 Al1 Pt3 120.576(8) 11 9_545 ?
Pt1 Al1 Pt3 120.576(8) 25_455 9_545 ?
Pt1 Al1 Pt3 59.424(8) 9_545 9_545 ?
Pt1 Al1 Pt3 120.576(8) 27_455 9_545 ?
Pt1 Al1 Pt3 120.576(8) 9_445 9_545 ?
Pt1 Al1 Pt3 59.424(8) 11_545 9_545 ?
Pt1 Al1 Pt3 59.424(8) 25 9_545 ?
Pt3 Al1 Pt3 90.0 9 9_545 ?
Pt3 Al1 Pt3 90.0 9_445 9_545 ?
Pt3 Al1 Pt3 180.0 9_455 9_545 ?
Pt1 Pt3 Pt1 118.847(15) . 19_455 ?
Pt1 Pt3 Pt1 61.153(15) . 3_655 ?
Pt1 Pt3 Pt1 180.00(2) 19_455 3_655 ?
Pt1 Pt3 Pt1 180.0 . 17 ?
Pt1 Pt3 Pt1 61.152(15) 19_455 17 ?
Pt1 Pt3 Pt1 118.848(15) 3_655 17 ?
Pt1 Pt3 Pt1 118.847(15) . 19 ?
Pt1 Pt3 Pt1 92.01(3) 19_455 19 ?
Pt1 Pt3 Pt1 87.99(3) 3_655 19 ?
Pt1 Pt3 Pt1 61.152(15) 17 19 ?
Pt1 Pt3 Pt1 61.153(15) . 3 ?
Pt1 Pt3 Pt1 87.99(3) 19_455 3 ?
Pt1 Pt3 Pt1 92.01(3) 3_655 3 ?
Pt1 Pt3 Pt1 118.848(15) 17 3 ?
Pt1 Pt3 Pt1 180.00(2) 19 3 ?
Pt1 Pt3 Pt1 92.01(3) . 1_545 ?
Pt1 Pt3 Pt1 118.848(15) 19_455 1_545 ?
Pt1 Pt3 Pt1 61.152(15) 3_655 1_545 ?
Pt1 Pt3 Pt1 87.99(3) 17 1_545 ?
Pt1 Pt3 Pt1 118.848(15) 19 1_545 ?
Pt1 Pt3 Pt1 61.152(15) 3 1_545 ?
Pt1 Pt3 Pt1 87.99(3) . 17_565 ?
Pt1 Pt3 Pt1 61.152(15) 19_455 17_565 ?
Pt1 Pt3 Pt1 118.848(15) 3_655 17_565 ?
Pt1 Pt3 Pt1 92.01(3) 17 17_565 ?
Pt1 Pt3 Pt1 61.152(15) 19 17_565 ?
Pt1 Pt3 Pt1 118.848(15) 3 17_565 ?
Pt1 Pt3 Pt1 180.00(2) 1_545 17_565 ?
Pt1 Pt3 Al1 59.424(8) . 9_554 ?
Pt1 Pt3 Al1 120.576(8) 19_455 9_554 ?
Pt1 Pt3 Al1 59.424(8) 3_655 9_554 ?
Pt1 Pt3 Al1 120.576(8) 17 9_554 ?
Pt1 Pt3 Al1 59.424(8) 19 9_554 ?
Pt1 Pt3 Al1 120.576(8) 3 9_554 ?
Pt1 Pt3 Al1 120.576(8) 1_545 9_554 ?
Pt1 Pt3 Al1 59.424(8) 17_565 9_554 ?
Pt1 Pt3 Al1 120.576(7) . 9_444 ?
Pt1 Pt3 Al1 59.424(8) 19_455 9_444 ?
Pt1 Pt3 Al1 120.576(8) 3_655 9_444 ?
Pt1 Pt3 Al1 59.424(8) 17 9_444 ?
Pt1 Pt3 Al1 120.576(8) 19 9_444 ?
Pt1 Pt3 Al1 59.424(8) 3 9_444 ?
Pt1 Pt3 Al1 59.424(8) 1_545 9_444 ?
Pt1 Pt3 Al1 120.576(8) 17_565 9_444 ?
Al1 Pt3 Al1 180.0 9_554 9_444 ?
Pt1 Pt3 Al1 59.424(8) . 9_454 ?
Pt1 Pt3 Al1 59.424(8) 19_455 9_454 ?
Pt1 Pt3 Al1 120.576(8) 3_655 9_454 ?
Pt1 Pt3 Al1 120.576(8) 17 9_454 ?
Pt1 Pt3 Al1 120.576(8) 19 9_454 ?
Pt1 Pt3 Al1 59.424(8) 3 9_454 ?
Pt1 Pt3 Al1 120.576(8) 1_545 9_454 ?
Pt1 Pt3 Al1 59.424(8) 17_565 9_454 ?
Al1 Pt3 Al1 90.0 9_554 9_454 ?
Al1 Pt3 Al1 90.0 9_444 9_454 ?
Pt1 Pt3 Al1 120.576(8) . 9_544 ?
Pt1 Pt3 Al1 120.576(8) 19_455 9_544 ?
Pt1 Pt3 Al1 59.424(8) 3_655 9_544 ?
Pt1 Pt3 Al1 59.424(8) 17 9_544 ?
Pt1 Pt3 Al1 59.424(8) 19 9_544 ?
Pt1 Pt3 Al1 120.576(8) 3 9_544 ?
Pt1 Pt3 Al1 59.424(8) 1_545 9_544 ?
Pt1 Pt3 Al1 120.576(8) 17_565 9_544 ?
Al1 Pt3 Al1 90.0 9_554 9_544 ?
Al1 Pt3 Al1 90.0 9_444 9_544 ?
Al1 Pt3 Al1 180.0 9_454 9_544 ?
P1 Pt2 P2 120.19(2) . 25 ?
P1 Pt2 P2 120.19(2) . . ?
P2 Pt2 P2 75.35(2) 25 . ?
P1 Pt2 P2 120.19(2) . 25_545 ?
P2 Pt2 P2 119.62(5) 25 25_545 ?
P2 Pt2 P2 75.35(2) . 25_545 ?
P1 Pt2 P2 120.19(2) . 1_455 ?
P2 Pt2 P2 75.35(2) 25 1_455 ?
P2 Pt2 P2 119.62(5) . 1_455 ?
P2 Pt2 P2 75.35(2) 25_545 1_455 ?
P1 Pt2 Ca1 68.46(11) . 25_445 ?
P2 Pt2 Ca1 138.86(4) 25 25_445 ?
P2 Pt2 Ca1 138.86(4) . 25_445 ?
P2 Pt2 Ca1 67.43(8) 25_545 25_445 ?
P2 Pt2 Ca1 67.43(8) 1_455 25_445 ?
P1 Pt2 Ca1 68.46(11) . 25 ?
P2 Pt2 Ca1 67.43(8) 25 25 ?
P2 Pt2 Ca1 67.43(8) . 25 ?
P2 Pt2 Ca1 138.86(4) 25_545 25 ?
P2 Pt2 Ca1 138.86(4) 1_455 25 ?
Ca1 Pt2 Ca1 136.9(2) 25_445 25 ?
P1 Pt2 Ca1 68.46(11) . 25_455 ?
P2 Pt2 Ca1 67.43(8) 25 25_455 ?
P2 Pt2 Ca1 138.86(4) . 25_455 ?
P2 Pt2 Ca1 138.86(4) 25_545 25_455 ?
P2 Pt2 Ca1 67.43(8) 1_455 25_455 ?
Ca1 Pt2 Ca1 82.25(7) 25_445 25_455 ?
Ca1 Pt2 Ca1 82.25(7) 25 25_455 ?
P1 Pt2 Ca1 68.46(11) . 25_545 ?
P2 Pt2 Ca1 138.86(4) 25 25_545 ?
P2 Pt2 Ca1 67.43(8) . 25_545 ?
P2 Pt2 Ca1 67.43(8) 25_545 25_545 ?
P2 Pt2 Ca1 138.86(4) 1_455 25_545 ?
Ca1 Pt2 Ca1 82.25(7) 25_445 25_545 ?
Ca1 Pt2 Ca1 82.25(7) 25 25_545 ?
Ca1 Pt2 Ca1 136.9(2) 25_455 25_545 ?
P1 Pt2 Ca1 180.0 . . ?
P2 Pt2 Ca1 59.81(2) 25 . ?
P2 Pt2 Ca1 59.81(2) . . ?
P2 Pt2 Ca1 59.81(2) 25_545 . ?
P2 Pt2 Ca1 59.81(2) 1_455 . ?
Ca1 Pt2 Ca1 111.54(11) 25_445 . ?
Ca1 Pt2 Ca1 111.54(11) 25 . ?
Ca1 Pt2 Ca1 111.54(11) 25_455 . ?
Ca1 Pt2 Ca1 111.54(11) 25_545 . ?
P1 Pt1 P1 110.7(3) 1_565 . ?
P1 Pt1 Pt3 170.64(13) 1_565 . ?
P1 Pt1 Pt3 78.63(13) . . ?
P1 Pt1 Al1 113.25(8) 1_565 9_454 ?
P1 Pt1 Al1 113.25(8) . 9_454 ?
Pt3 Pt1 Al1 61.153(15) . 9_454 ?
P1 Pt1 Pt3 78.63(13) 1_565 1_565 ?
P1 Pt1 Pt3 170.64(13) . 1_565 ?
Pt3 Pt1 Pt3 92.01(3) . 1_565 ?
Al1 Pt1 Pt3 61.153(15) 9_454 1_565 ?
P1 Pt1 Al1 113.25(8) 1_565 9_554 ?
P1 Pt1 Al1 113.25(8) . 9_554 ?
Pt3 Pt1 Al1 61.153(15) . 9_554 ?
Al1 Pt1 Al1 92.01(3) 9_454 9_554 ?
Pt3 Pt1 Al1 61.153(15) 1_565 9_554 ?
P1 Pt1 Pt1 54.42(6) 1_565 3_665 ?
P1 Pt1 Pt1 125.58(6) . 3_665 ?
Pt3 Pt1 Pt1 120.577(7) . 3_665 ?
Al1 Pt1 Pt1 120.577(7) 9_454 3_665 ?
Pt3 Pt1 Pt1 59.424(7) 1_565 3_665 ?
Al1 Pt1 Pt1 59.424(7) 9_554 3_665 ?
P1 Pt1 Pt1 125.58(6) 1_565 3 ?
P1 Pt1 Pt1 54.42(6) . 3 ?
Pt3 Pt1 Pt1 59.424(8) . 3 ?
Al1 Pt1 Pt1 59.424(8) 9_454 3 ?
Pt3 Pt1 Pt1 120.577(8) 1_565 3 ?
Al1 Pt1 Pt1 120.577(8) 9_554 3 ?
Pt1 Pt1 Pt1 180.0 3_665 3 ?
P1 Pt1 Pt1 54.42(6) 1_565 3_565 ?
P1 Pt1 Pt1 125.58(6) . 3_565 ?
Pt3 Pt1 Pt1 120.577(8) . 3_565 ?
Al1 Pt1 Pt1 59.424(7) 9_454 3_565 ?
Pt3 Pt1 Pt1 59.424(8) 1_565 3_565 ?
Al1 Pt1 Pt1 120.577(8) 9_554 3_565 ?
Pt1 Pt1 Pt1 90.0 3_665 3_565 ?
Pt1 Pt1 Pt1 90.0 3 3_565 ?
P1 Pt1 Pt1 125.58(6) 1_565 3_655 ?
P1 Pt1 Pt1 54.42(6) . 3_655 ?
Pt3 Pt1 Pt1 59.424(7) . 3_655 ?
Al1 Pt1 Pt1 120.577(8) 9_454 3_655 ?
Pt3 Pt1 Pt1 120.577(8) 1_565 3_655 ?
Al1 Pt1 Pt1 59.424(8) 9_554 3_655 ?
Pt1 Pt1 Pt1 90.0 3_665 3_655 ?
Pt1 Pt1 Pt1 90.0 3 3_655 ?
Pt1 Pt1 Pt1 180.0 3_565 3_655 ?
P1 Pt1 Ca1 63.59(10) 1_565 25 ?
P1 Pt1 Ca1 63.59(10) . 25 ?
Pt3 Pt1 Ca1 122.93(4) . 25 ?
Al1 Pt1 Ca1 172.49(7) 9_454 25 ?
Pt3 Pt1 Ca1 122.93(4) 1_565 25 ?
Al1 Pt1 Ca1 95.50(7) 9_554 25 ?
Pt1 Pt1 Ca1 63.89(4) 3_665 25 ?
Pt1 Pt1 Ca1 116.11(4) 3 25 ?
Pt1 Pt1 Ca1 116.11(4) 3_565 25 ?
Pt1 Pt1 Ca1 63.89(4) 3_655 25 ?
P1 Pt1 Ca1 63.59(10) 1_565 25_455 ?
P1 Pt1 Ca1 63.59(10) . 25_455 ?
Pt3 Pt1 Ca1 122.93(4) . 25_455 ?
Al1 Pt1 Ca1 95.50(7) 9_454 25_455 ?
Pt3 Pt1 Ca1 122.93(4) 1_565 25_455 ?
Al1 Pt1 Ca1 172.49(7) 9_554 25_455 ?
Pt1 Pt1 Ca1 116.11(4) 3_665 25_455 ?
Pt1 Pt1 Ca1 63.89(4) 3 25_455 ?
Pt1 Pt1 Ca1 63.89(4) 3_565 25_455 ?
Pt1 Pt1 Ca1 116.11(4) 3_655 25_455 ?
Ca1 Pt1 Ca1 76.99(14) 25 25_455 ?
Pt2 P2 Pt2 104.65(2) . 25 ?
Pt2 P2 Pt2 104.65(2) . 25_545 ?
Pt2 P2 Pt2 119.62(5) 25 25_545 ?
Pt2 P2 Pt2 119.62(5) . 1_655 ?
Pt2 P2 Pt2 104.65(2) 25 1_655 ?
Pt2 P2 Pt2 104.65(2) 25_545 1_655 ?
Pt2 P2 Ca1 78.93(8) . . ?
Pt2 P2 Ca1 67.79(3) 25 . ?
Pt2 P2 Ca1 67.79(3) 25_545 . ?
Pt2 P2 Ca1 161.45(8) 1_655 . ?
Pt2 P2 Ca1 161.44(8) . 1_655 ?
Pt2 P2 Ca1 67.79(3) 25 1_655 ?
Pt2 P2 Ca1 67.79(3) 25_545 1_655 ?
Pt2 P2 Ca1 78.94(8) 1_655 1_655 ?
Ca1 P2 Ca1 82.51(15) . 1_655 ?
Pt2 P2 Ca1 67.79(3) . 25_545 ?
Pt2 P2 Ca1 161.45(8) 25 25_545 ?
Pt2 P2 Ca1 78.94(8) 25_545 25_545 ?
Pt2 P2 Ca1 67.79(3) 1_655 25_545 ?
Ca1 P2 Ca1 124.41(9) . 25_545 ?
Ca1 P2 Ca1 124.41(9) 1_655 25_545 ?
Pt2 P2 Ca1 67.79(3) . 25 ?
Pt2 P2 Ca1 78.94(8) 25 25 ?
Pt2 P2 Ca1 161.45(8) 25_545 25 ?
Pt2 P2 Ca1 67.79(3) 1_655 25 ?
Ca1 P2 Ca1 124.41(9) . 25 ?
Ca1 P2 Ca1 124.41(9) 1_655 25 ?
Ca1 P2 Ca1 82.51(15) 25_545 25 ?
Pt2 P1 Pt1 124.63(13) . 3 ?
Pt2 P1 Pt1 124.63(13) . 1_545 ?
Pt1 P1 Pt1 71.16(13) 3 1_545 ?
Pt2 P1 Pt1 124.63(13) . 3_655 ?
Pt1 P1 Pt1 110.7(3) 3 3_655 ?
Pt1 P1 Pt1 71.16(13) 1_545 3_655 ?
Pt2 P1 Pt1 124.63(13) . . ?
Pt1 P1 Pt1 71.16(13) 3 . ?
Pt1 P1 Pt1 110.7(3) 1_545 . ?
Pt1 P1 Pt1 71.16(13) 3_655 . ?
Pt2 P1 Ca1 68.16(15) . 25 ?
Pt1 P1 Ca1 138.72(8) 3 25 ?
Pt1 P1 Ca1 138.72(8) 1_545 25 ?
Pt1 P1 Ca1 70.81(8) 3_655 25 ?
Pt1 P1 Ca1 70.81(8) . 25 ?
Pt2 P1 Ca1 68.16(15) . 25_445 ?
Pt1 P1 Ca1 70.81(8) 3 25_445 ?
Pt1 P1 Ca1 70.81(8) 1_545 25_445 ?
Pt1 P1 Ca1 138.72(8) 3_655 25_445 ?
Pt1 P1 Ca1 138.72(8) . 25_445 ?
Ca1 P1 Ca1 136.3(3) 25 25_445 ?
Pt2 P1 Ca1 68.16(15) . 25_545 ?
Pt1 P1 Ca1 138.72(8) 3 25_545 ?
Pt1 P1 Ca1 70.81(8) 1_545 25_545 ?
Pt1 P1 Ca1 70.81(8) 3_655 25_545 ?
Pt1 P1 Ca1 138.72(8) . 25_545 ?
Ca1 P1 Ca1 82.05(11) 25 25_545 ?
Ca1 P1 Ca1 82.05(11) 25_445 25_545 ?
Pt2 P1 Ca1 68.16(15) . 25_455 ?
Pt1 P1 Ca1 70.81(8) 3 25_455 ?
Pt1 P1 Ca1 138.72(8) 1_545 25_455 ?
Pt1 P1 Ca1 138.72(8) 3_655 25_455 ?
Pt1 P1 Ca1 70.81(8) . 25_455 ?
Ca1 P1 Ca1 82.05(11) 25 25_455 ?
Ca1 P1 Ca1 82.05(11) 25_445 25_455 ?
Ca1 P1 Ca1 136.3(3) 25_545 25_455 ?
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
Ca1 P2 3.025(5) 25_545 ?
Ca1 P2 3.025(5) 1_455 ?
Ca1 P2 3.025(5) 25 ?
Ca1 P2 3.025(5) . ?
Ca1 Pt2 3.033(2) 25_445 ?
Ca1 Pt2 3.033(2) 25 ?
Ca1 Pt2 3.033(2) 25_455 ?
Ca1 Pt2 3.033(2) 25_545 ?
Ca1 P1 3.039(3) 25 ?
Ca1 P1 3.039(3) 25_445 ?
Ca1 P1 3.039(3) 25_455 ?
Ca1 P1 3.039(3) 25_545 ?
Al1 Pt1 2.7727(6) 27_445 ?
Al1 Pt1 2.7727(6) 11 ?
Al1 Pt1 2.7727(6) 25_455 ?
Al1 Pt1 2.7727(6) 9_545 ?
Al1 Pt1 2.7727(6) 27_455 ?
Al1 Pt1 2.7727(6) 9_445 ?
Al1 Pt1 2.7727(6) 11_545 ?
Al1 Pt1 2.7727(6) 25 ?
Al1 Pt3 2.8209(4) 9 ?
Al1 Pt3 2.8209(4) 9_445 ?
Al1 Pt3 2.8209(4) 9_455 ?
Al1 Pt3 2.8209(4) 9_545 ?
Pt3 Pt1 2.7727(6) . ?
Pt3 Pt1 2.7727(6) 19_455 ?
Pt3 Pt1 2.7727(6) 3_655 ?
Pt3 Pt1 2.7727(6) 17 ?
Pt3 Pt1 2.7727(6) 19 ?
Pt3 Pt1 2.7727(6) 3 ?
Pt3 Pt1 2.7727(6) 1_545 ?
Pt3 Pt1 2.7727(6) 17_565 ?
Pt2 P1 2.244(7) . ?
Pt2 P2 2.3077(6) 25 ?
Pt2 P2 2.3077(6) . ?
Pt2 P2 2.3077(6) 25_545 ?
Pt2 P2 2.3077(6) 1_455 ?
Pt1 P1 2.424(4) 1_565 ?
Pt1 P1 2.424(4) . ?
Pt1 Pt1 2.8209(4) 3_665 ?
Pt1 Pt1 2.8209(4) 3 ?
Pt1 Pt1 2.8209(4) 3_565 ?
Pt1 Pt1 2.8209(4) 3_655 ?
