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#$Date: 2022-11-24 01:52:25 +0200 (Thu, 24 Nov 2022) $
#$Revision: 279518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711829.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_7711829
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_sum            'Ca2 P2.78 Pt7 Zn'
_chemical_formula_weight         1597.205
_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
_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                   4.0020(2)
_cell_length_b                   4.0020(2)
_cell_length_c                   26.5549(17)
_cell_measurement_reflns_used    1032
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.22
_cell_measurement_theta_min      3.22
_cell_volume                     425.30(4)
_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      120(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            1991
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.960
_diffrn_reflns_theta_min         3.068
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    119.059
_exptl_absorpt_correction_T_max  0.0159
_exptl_absorpt_correction_T_min  0.0006
_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    12.472
_exptl_crystal_description       block
_exptl_crystal_F_000             1315.4
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.946
_refine_diff_density_min         -2.530
_refine_diff_density_rms         0.514
_refine_ls_extinction_coef       0.0046(3)
_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   1.075
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0259
_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)+(0.0267P)²+20.3398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                213
_reflns_number_total             217
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03367d2.cif
_cod_data_source_block           a1
_cod_original_cell_volume        425.30(5)
_cod_database_code               7711829
_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   0.016
_shelx_estimated_absorpt_t_max   0.093
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
Pt1 Pt 1.000000 1.000000 0.70740(3) 0.0134(3) Uani 1 8 d S T P . .
Pt2 Pt 0.500000 1.000000 0.57224(2) 0.0138(3) Uani 1 4 d S T P . .
Pt3 Pt 0.000000 1.000000 0.500000 0.0204(4) Uani 1 16 d S T P . .
Ca1 Ca 0.500000 0.500000 0.66433(19) 0.0184(10) Uani 1 8 d S T P . .
Zn1 Zn 0.500000 0.500000 0.500000 0.0142(8) Uani 1 16 d S T P . .
P1 P 1.000000 1.000000 0.6222(2) 0.0094(9) Uani 1 8 d S T P . .
P2 P 1.000000 0.500000 0.750000 0.0094(9) Uani 0.39(2) 8 d S T . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Zn Zn 0.2839 1.4301 '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
P1 Pt1 P2 119.479(17) . 25_766 ?
P1 Pt1 P2 119.479(17) . 1_565 ?
P2 Pt1 P2 75.985(15) 25_766 1_565 ?
P1 Pt1 P2 119.479(17) . 25_666 ?
P2 Pt1 P2 121.04(3) 25_766 25_666 ?
P2 Pt1 P2 75.985(15) 1_565 25_666 ?
P1 Pt1 P2 119.479(17) . . ?
P2 Pt1 P2 75.985(15) 25_766 . ?
P2 Pt1 P2 121.04(3) 1_565 . ?
P2 Pt1 P2 75.985(15) 25_666 . ?
P1 Pt1 Ca1 67.99(9) . . ?
P2 Pt1 Ca1 139.04(3) 25_766 . ?
P2 Pt1 Ca1 139.04(3) 1_565 . ?
P2 Pt1 Ca1 67.28(6) 25_666 . ?
P2 Pt1 Ca1 67.28(6) . . ?
P1 Pt1 Ca1 67.99(9) . 1_665 ?
P2 Pt1 Ca1 67.28(6) 25_766 1_665 ?
P2 Pt1 Ca1 67.28(6) 1_565 1_665 ?
P2 Pt1 Ca1 139.04(3) 25_666 1_665 ?
P2 Pt1 Ca1 139.04(3) . 1_665 ?
Ca1 Pt1 Ca1 135.98(17) . 1_665 ?
P1 Pt1 Ca1 67.99(9) . 1_655 ?
P2 Pt1 Ca1 67.28(6) 25_766 1_655 ?
P2 Pt1 Ca1 139.04(3) 1_565 1_655 ?
P2 Pt1 Ca1 139.04(3) 25_666 1_655 ?
P2 Pt1 Ca1 67.28(6) . 1_655 ?
Ca1 Pt1 Ca1 81.93(6) . 1_655 ?
Ca1 Pt1 Ca1 81.93(6) 1_665 1_655 ?
P1 Pt1 Ca1 67.99(9) . 1_565 ?
P2 Pt1 Ca1 139.04(3) 25_766 1_565 ?
P2 Pt1 Ca1 67.28(6) 1_565 1_565 ?
P2 Pt1 Ca1 67.28(6) 25_666 1_565 ?
P2 Pt1 Ca1 139.04(3) . 1_565 ?
Ca1 Pt1 Ca1 81.93(6) . 1_565 ?
Ca1 Pt1 Ca1 81.93(6) 1_665 1_565 ?
Ca1 Pt1 Ca1 135.98(17) 1_655 1_565 ?
P1 Pt1 Ca1 180.0 . 25_666 ?
P2 Pt1 Ca1 60.521(17) 25_766 25_666 ?
P2 Pt1 Ca1 60.521(17) 1_565 25_666 ?
P2 Pt1 Ca1 60.521(17) 25_666 25_666 ?
P2 Pt1 Ca1 60.521(17) . 25_666 ?
Ca1 Pt1 Ca1 112.01(9) . 25_666 ?
Ca1 Pt1 Ca1 112.01(9) 1_665 25_666 ?
Ca1 Pt1 Ca1 112.01(9) 1_655 25_666 ?
Ca1 Pt1 Ca1 112.01(9) 1_565 25_666 ?
P1 Pt2 P1 112.9(2) . 1_455 ?
P1 Pt2 Pt3 169.77(10) . . ?
P1 Pt2 Pt3 77.35(10) 1_455 . ?
P1 Pt2 Zn1 112.49(6) . . ?
P1 Pt2 Zn1 112.49(6) 1_455 . ?
Pt3 Pt2 Zn1 61.386(12) . . ?
P1 Pt2 Zn1 112.49(6) . 1_565 ?
P1 Pt2 Zn1 112.49(6) 1_455 1_565 ?
Pt3 Pt2 Zn1 61.386(12) . 1_565 ?
Zn1 Pt2 Zn1 92.42(2) . 1_565 ?
P1 Pt2 Pt3 77.35(10) . 1_655 ?
P1 Pt2 Pt3 169.77(10) 1_455 1_655 ?
Pt3 Pt2 Pt3 92.42(2) . 1_655 ?
Zn1 Pt2 Pt3 61.386(11) . 1_655 ?
Zn1 Pt2 Pt3 61.386(11) 1_565 1_655 ?
P1 Pt2 Pt2 126.10(5) . 3_655 ?
P1 Pt2 Pt2 53.90(5) 1_455 3_655 ?
Pt3 Pt2 Pt2 59.306(6) . 3_655 ?
Zn1 Pt2 Pt2 59.306(6) . 3_655 ?
Zn1 Pt2 Pt2 120.692(6) 1_565 3_655 ?
Pt3 Pt2 Pt2 120.692(6) 1_655 3_655 ?
P1 Pt2 Pt2 53.90(5) . 3_765 ?
P1 Pt2 Pt2 126.10(5) 1_455 3_765 ?
Pt3 Pt2 Pt2 120.692(6) . 3_765 ?
Zn1 Pt2 Pt2 120.692(6) . 3_765 ?
Zn1 Pt2 Pt2 59.306(6) 1_565 3_765 ?
Pt3 Pt2 Pt2 59.306(6) 1_655 3_765 ?
Pt2 Pt2 Pt2 180.0 3_655 3_765 ?
P1 Pt2 Pt2 126.10(5) . 3_665 ?
P1 Pt2 Pt2 53.90(5) 1_455 3_665 ?
Pt3 Pt2 Pt2 59.306(6) . 3_665 ?
Zn1 Pt2 Pt2 120.692(6) . 3_665 ?
Zn1 Pt2 Pt2 59.306(6) 1_565 3_665 ?
Pt3 Pt2 Pt2 120.692(6) 1_655 3_665 ?
Pt2 Pt2 Pt2 90.0 3_655 3_665 ?
Pt2 Pt2 Pt2 90.0 3_765 3_665 ?
P1 Pt2 Pt2 53.90(5) . 3_755 ?
P1 Pt2 Pt2 126.10(5) 1_455 3_755 ?
Pt3 Pt2 Pt2 120.692(6) . 3_755 ?
Zn1 Pt2 Pt2 59.306(6) . 3_755 ?
Zn1 Pt2 Pt2 120.692(6) 1_565 3_755 ?
Pt3 Pt2 Pt2 59.306(6) 1_655 3_755 ?
Pt2 Pt2 Pt2 90.0 3_655 3_755 ?
Pt2 Pt2 Pt2 90.0 3_765 3_755 ?
Pt2 Pt2 Pt2 180.0 3_665 3_755 ?
P1 Pt2 Ca1 64.67(8) . 1_565 ?
P1 Pt2 Ca1 64.67(8) 1_455 1_565 ?
Pt3 Pt2 Ca1 122.38(3) . 1_565 ?
Zn1 Pt2 Ca1 173.08(6) . 1_565 ?
Zn1 Pt2 Ca1 94.50(6) 1_565 1_565 ?
Pt3 Pt2 Ca1 122.38(3) 1_655 1_565 ?
Pt2 Pt2 Ca1 116.60(4) 3_655 1_565 ?
Pt2 Pt2 Ca1 63.40(4) 3_765 1_565 ?
Pt2 Pt2 Ca1 63.40(4) 3_665 1_565 ?
Pt2 Pt2 Ca1 116.60(4) 3_755 1_565 ?
P1 Pt2 Ca1 64.67(8) . . ?
P1 Pt2 Ca1 64.67(8) 1_455 . ?
Pt3 Pt2 Ca1 122.38(3) . . ?
Zn1 Pt2 Ca1 94.50(6) . . ?
Zn1 Pt2 Ca1 173.08(6) 1_565 . ?
Pt3 Pt2 Ca1 122.38(3) 1_655 . ?
Pt2 Pt2 Ca1 63.40(4) 3_655 . ?
Pt2 Pt2 Ca1 116.60(4) 3_765 . ?
Pt2 Pt2 Ca1 116.60(4) 3_665 . ?
Pt2 Pt2 Ca1 63.40(4) 3_755 . ?
Ca1 Pt2 Ca1 78.58(11) 1_565 . ?
Pt2 Pt3 Pt2 180.00(2) 19_466 3_665 ?
Pt2 Pt3 Pt2 61.388(12) 19_466 17_576 ?
Pt2 Pt3 Pt2 118.612(12) 3_665 17_576 ?
Pt2 Pt3 Pt2 92.42(2) 19_466 19_476 ?
Pt2 Pt3 Pt2 87.58(2) 3_665 19_476 ?
Pt2 Pt3 Pt2 61.388(12) 17_576 19_476 ?
Pt2 Pt3 Pt2 118.612(12) 19_466 1_455 ?
Pt2 Pt3 Pt2 61.388(12) 3_665 1_455 ?
Pt2 Pt3 Pt2 87.58(2) 17_576 1_455 ?
Pt2 Pt3 Pt2 118.612(12) 19_476 1_455 ?
Pt2 Pt3 Pt2 61.388(12) 19_466 17_676 ?
Pt2 Pt3 Pt2 118.612(12) 3_665 17_676 ?
Pt2 Pt3 Pt2 92.42(2) 17_576 17_676 ?
Pt2 Pt3 Pt2 61.388(12) 19_476 17_676 ?
Pt2 Pt3 Pt2 180.0 1_455 17_676 ?
Pt2 Pt3 Pt2 87.58(2) 19_466 3_655 ?
Pt2 Pt3 Pt2 92.42(2) 3_665 3_655 ?
Pt2 Pt3 Pt2 118.612(12) 17_576 3_655 ?
Pt2 Pt3 Pt2 180.0 19_476 3_655 ?
Pt2 Pt3 Pt2 61.388(12) 1_455 3_655 ?
Pt2 Pt3 Pt2 118.612(12) 17_676 3_655 ?
Pt2 Pt3 Pt2 118.613(12) 19_466 . ?
Pt2 Pt3 Pt2 61.387(12) 3_665 . ?
Pt2 Pt3 Pt2 180.0 17_576 . ?
Pt2 Pt3 Pt2 118.613(12) 19_476 . ?
Pt2 Pt3 Pt2 92.42(2) 1_455 . ?
Pt2 Pt3 Pt2 87.58(2) 17_676 . ?
Pt2 Pt3 Pt2 61.387(12) 3_655 . ?
Pt2 Pt3 Zn1 120.694(6) 19_466 1_565 ?
Pt2 Pt3 Zn1 59.306(6) 3_665 1_565 ?
Pt2 Pt3 Zn1 120.694(6) 17_576 1_565 ?
Pt2 Pt3 Zn1 59.306(6) 19_476 1_565 ?
Pt2 Pt3 Zn1 120.694(6) 1_455 1_565 ?
Pt2 Pt3 Zn1 59.306(6) 17_676 1_565 ?
Pt2 Pt3 Zn1 120.694(6) 3_655 1_565 ?
Pt2 Pt3 Zn1 59.307(6) . 1_565 ?
Pt2 Pt3 Zn1 59.306(6) 19_466 1_455 ?
Pt2 Pt3 Zn1 120.694(6) 3_665 1_455 ?
Pt2 Pt3 Zn1 59.306(6) 17_576 1_455 ?
Pt2 Pt3 Zn1 120.694(6) 19_476 1_455 ?
Pt2 Pt3 Zn1 59.306(6) 1_455 1_455 ?
Pt2 Pt3 Zn1 120.694(6) 17_676 1_455 ?
Pt2 Pt3 Zn1 59.306(6) 3_655 1_455 ?
Pt2 Pt3 Zn1 120.693(6) . 1_455 ?
Zn1 Pt3 Zn1 180.0 1_565 1_455 ?
Pt2 Pt3 Zn1 59.306(6) 19_466 . ?
Pt2 Pt3 Zn1 120.694(6) 3_665 . ?
Pt2 Pt3 Zn1 120.694(6) 17_576 . ?
Pt2 Pt3 Zn1 120.694(6) 19_476 . ?
Pt2 Pt3 Zn1 120.694(6) 1_455 . ?
Pt2 Pt3 Zn1 59.306(6) 17_676 . ?
Pt2 Pt3 Zn1 59.306(6) 3_655 . ?
Pt2 Pt3 Zn1 59.307(6) . . ?
Zn1 Pt3 Zn1 90.0 1_565 . ?
Zn1 Pt3 Zn1 90.0 1_455 . ?
Pt2 Pt3 Zn1 120.694(6) 19_466 1_465 ?
Pt2 Pt3 Zn1 59.306(6) 3_665 1_465 ?
Pt2 Pt3 Zn1 59.306(6) 17_576 1_465 ?
Pt2 Pt3 Zn1 59.306(6) 19_476 1_465 ?
Pt2 Pt3 Zn1 59.306(6) 1_455 1_465 ?
Pt2 Pt3 Zn1 120.694(6) 17_676 1_465 ?
Pt2 Pt3 Zn1 120.694(6) 3_655 1_465 ?
Pt2 Pt3 Zn1 120.693(6) . 1_465 ?
Zn1 Pt3 Zn1 90.0 1_565 1_465 ?
Zn1 Pt3 Zn1 90.0 1_455 1_465 ?
Zn1 Pt3 Zn1 180.0 . 1_465 ?
P2 Ca1 P2 55.68(7) 25_666 . ?
P2 Ca1 P2 82.67(12) 25_666 25_656 ?
P2 Ca1 P2 55.68(7) . 25_656 ?
P2 Ca1 P2 55.68(7) 25_666 1_455 ?
P2 Ca1 P2 82.67(12) . 1_455 ?
P2 Ca1 P2 55.68(7) 25_656 1_455 ?
P2 Ca1 P1 135.25(11) 25_666 1_445 ?
P2 Ca1 P1 135.25(11) . 1_445 ?
P2 Ca1 P1 80.88(8) 25_656 1_445 ?
P2 Ca1 P1 80.88(8) 1_455 1_445 ?
P2 Ca1 P1 80.88(8) 25_666 . ?
P2 Ca1 P1 80.88(8) . . ?
P2 Ca1 P1 135.25(11) 25_656 . ?
P2 Ca1 P1 135.25(11) 1_455 . ?
P1 Ca1 P1 136.9(2) 1_445 . ?
P2 Ca1 P1 80.88(8) 25_666 1_455 ?
P2 Ca1 P1 135.25(11) . 1_455 ?
P2 Ca1 P1 135.25(11) 25_656 1_455 ?
P2 Ca1 P1 80.88(8) 1_455 1_455 ?
P1 Ca1 P1 82.24(8) 1_445 1_455 ?
P1 Ca1 P1 82.24(8) . 1_455 ?
P2 Ca1 P1 135.25(11) 25_666 1_545 ?
P2 Ca1 P1 80.88(8) . 1_545 ?
P2 Ca1 P1 80.88(8) 25_656 1_545 ?
P2 Ca1 P1 135.25(11) 1_455 1_545 ?
P1 Ca1 P1 82.24(8) 1_445 1_545 ?
P1 Ca1 P1 82.24(8) . 1_545 ?
P1 Ca1 P1 136.9(2) 1_455 1_545 ?
P2 Ca1 Pt1 98.72(12) 25_666 1_445 ?
P2 Ca1 Pt1 98.72(12) . 1_445 ?
P2 Ca1 Pt1 44.41(4) 25_656 1_445 ?
P2 Ca1 Pt1 44.41(4) 1_455 1_445 ?
P1 Ca1 Pt1 43.56(9) 1_445 1_445 ?
P1 Ca1 Pt1 179.55(19) . 1_445 ?
P1 Ca1 Pt1 97.91(3) 1_455 1_445 ?
P1 Ca1 Pt1 97.91(3) 1_545 1_445 ?
P2 Ca1 Pt1 98.72(12) 25_666 1_545 ?
P2 Ca1 Pt1 44.41(4) . 1_545 ?
P2 Ca1 Pt1 44.41(4) 25_656 1_545 ?
P2 Ca1 Pt1 98.72(12) 1_455 1_545 ?
P1 Ca1 Pt1 97.91(3) 1_445 1_545 ?
P1 Ca1 Pt1 97.91(3) . 1_545 ?
P1 Ca1 Pt1 179.55(19) 1_455 1_545 ?
P1 Ca1 Pt1 43.56(9) 1_545 1_545 ?
Pt1 Ca1 Pt1 81.93(6) 1_445 1_545 ?
P2 Ca1 Pt1 44.41(4) 25_666 1_455 ?
P2 Ca1 Pt1 98.72(12) . 1_455 ?
P2 Ca1 Pt1 98.72(12) 25_656 1_455 ?
P2 Ca1 Pt1 44.41(4) 1_455 1_455 ?
P1 Ca1 Pt1 97.91(3) 1_445 1_455 ?
P1 Ca1 Pt1 97.91(3) . 1_455 ?
P1 Ca1 Pt1 43.56(9) 1_455 1_455 ?
P1 Ca1 Pt1 179.55(19) 1_545 1_455 ?
Pt1 Ca1 Pt1 81.93(6) 1_445 1_455 ?
Pt1 Ca1 Pt1 135.99(17) 1_545 1_455 ?
P2 Ca1 Pt1 44.41(4) 25_666 . ?
P2 Ca1 Pt1 44.41(4) . . ?
P2 Ca1 Pt1 98.72(12) 25_656 . ?
P2 Ca1 Pt1 98.72(12) 1_455 . ?
P1 Ca1 Pt1 179.55(19) 1_445 . ?
P1 Ca1 Pt1 43.56(9) . . ?
P1 Ca1 Pt1 97.91(3) 1_455 . ?
P1 Ca1 Pt1 97.91(3) 1_545 . ?
Pt1 Ca1 Pt1 135.99(17) 1_445 . ?
Pt1 Ca1 Pt1 81.93(6) 1_545 . ?
Pt1 Ca1 Pt1 81.93(6) 1_455 . ?
Pt2 Zn1 Pt2 180.00(2) 19_466 3_755 ?
Pt2 Zn1 Pt2 61.388(12) 19_466 17_666 ?
Pt2 Zn1 Pt2 118.612(12) 3_755 17_666 ?
Pt2 Zn1 Pt2 92.42(2) 19_466 19_566 ?
Pt2 Zn1 Pt2 87.58(2) 3_755 19_566 ?
Pt2 Zn1 Pt2 61.388(12) 17_666 19_566 ?
Pt2 Zn1 Pt2 118.612(12) 19_466 1_545 ?
Pt2 Zn1 Pt2 61.388(12) 3_755 1_545 ?
Pt2 Zn1 Pt2 87.58(2) 17_666 1_545 ?
Pt2 Zn1 Pt2 118.612(12) 19_566 1_545 ?
Pt2 Zn1 Pt2 61.388(12) 19_466 17_676 ?
Pt2 Zn1 Pt2 118.612(12) 3_755 17_676 ?
Pt2 Zn1 Pt2 92.42(2) 17_666 17_676 ?
Pt2 Zn1 Pt2 61.388(12) 19_566 17_676 ?
Pt2 Zn1 Pt2 180.0 1_545 17_676 ?
Pt2 Zn1 Pt2 87.58(2) 19_466 3_655 ?
Pt2 Zn1 Pt2 92.42(2) 3_755 3_655 ?
Pt2 Zn1 Pt2 118.612(12) 17_666 3_655 ?
Pt2 Zn1 Pt2 180.0 19_566 3_655 ?
Pt2 Zn1 Pt2 61.388(12) 1_545 3_655 ?
Pt2 Zn1 Pt2 118.612(12) 17_676 3_655 ?
Pt2 Zn1 Pt2 118.613(12) 19_466 . ?
Pt2 Zn1 Pt2 61.387(12) 3_755 . ?
Pt2 Zn1 Pt2 180.0 17_666 . ?
Pt2 Zn1 Pt2 118.613(12) 19_566 . ?
Pt2 Zn1 Pt2 92.42(2) 1_545 . ?
Pt2 Zn1 Pt2 87.58(2) 17_676 . ?
Pt2 Zn1 Pt2 61.387(11) 3_655 . ?
Pt2 Zn1 Pt3 120.694(6) 19_466 1_655 ?
Pt2 Zn1 Pt3 59.306(6) 3_755 1_655 ?
Pt2 Zn1 Pt3 120.694(6) 17_666 1_655 ?
Pt2 Zn1 Pt3 59.306(6) 19_566 1_655 ?
Pt2 Zn1 Pt3 120.694(6) 1_545 1_655 ?
Pt2 Zn1 Pt3 59.306(6) 17_676 1_655 ?
Pt2 Zn1 Pt3 120.694(6) 3_655 1_655 ?
Pt2 Zn1 Pt3 59.307(6) . 1_655 ?
Pt2 Zn1 Pt3 59.306(6) 19_466 1_545 ?
Pt2 Zn1 Pt3 120.694(6) 3_755 1_545 ?
Pt2 Zn1 Pt3 59.306(6) 17_666 1_545 ?
Pt2 Zn1 Pt3 120.694(6) 19_566 1_545 ?
Pt2 Zn1 Pt3 59.306(6) 1_545 1_545 ?
Pt2 Zn1 Pt3 120.694(6) 17_676 1_545 ?
Pt2 Zn1 Pt3 59.306(6) 3_655 1_545 ?
Pt2 Zn1 Pt3 120.693(6) . 1_545 ?
Pt3 Zn1 Pt3 180.0 1_655 1_545 ?
Pt2 Zn1 Pt3 59.306(6) 19_466 . ?
Pt2 Zn1 Pt3 120.694(6) 3_755 . ?
Pt2 Zn1 Pt3 120.694(6) 17_666 . ?
Pt2 Zn1 Pt3 120.694(6) 19_566 . ?
Pt2 Zn1 Pt3 120.694(6) 1_545 . ?
Pt2 Zn1 Pt3 59.306(6) 17_676 . ?
Pt2 Zn1 Pt3 59.306(6) 3_655 . ?
Pt2 Zn1 Pt3 59.307(6) . . ?
Pt3 Zn1 Pt3 90.0 1_655 . ?
Pt3 Zn1 Pt3 90.0 1_545 . ?
Pt2 Zn1 Pt3 120.694(6) 19_466 1_645 ?
Pt2 Zn1 Pt3 59.306(6) 3_755 1_645 ?
Pt2 Zn1 Pt3 59.306(6) 17_666 1_645 ?
Pt2 Zn1 Pt3 59.306(6) 19_566 1_645 ?
Pt2 Zn1 Pt3 59.306(6) 1_545 1_645 ?
Pt2 Zn1 Pt3 120.694(6) 17_676 1_645 ?
Pt2 Zn1 Pt3 120.694(6) 3_655 1_645 ?
Pt2 Zn1 Pt3 120.693(6) . 1_645 ?
Pt3 Zn1 Pt3 90.0 1_655 1_645 ?
Pt3 Zn1 Pt3 90.0 1_545 1_645 ?
Pt3 Zn1 Pt3 180.0 . 1_645 ?
Pt1 P1 Pt2 123.56(10) . . ?
Pt1 P1 Pt2 123.57(10) . 3_755 ?
Pt2 P1 Pt2 72.20(10) . 3_755 ?
Pt1 P1 Pt2 123.57(10) . 3_765 ?
Pt2 P1 Pt2 72.20(10) . 3_765 ?
Pt2 P1 Pt2 112.9(2) 3_755 3_765 ?
Pt1 P1 Pt2 123.57(10) . 1_655 ?
Pt2 P1 Pt2 112.9(2) . 1_655 ?
Pt2 P1 Pt2 72.20(10) 3_755 1_655 ?
Pt2 P1 Pt2 72.20(10) 3_765 1_655 ?
Pt1 P1 Ca1 68.45(12) . 1_665 ?
Pt2 P1 Ca1 138.69(6) . 1_665 ?
Pt2 P1 Ca1 138.69(6) 3_755 1_665 ?
Pt2 P1 Ca1 69.83(7) 3_765 1_665 ?
Pt2 P1 Ca1 69.83(7) 1_655 1_665 ?
Pt1 P1 Ca1 68.45(12) . 1_565 ?
Pt2 P1 Ca1 69.83(7) . 1_565 ?
Pt2 P1 Ca1 138.69(6) 3_755 1_565 ?
Pt2 P1 Ca1 69.83(7) 3_765 1_565 ?
Pt2 P1 Ca1 138.69(6) 1_655 1_565 ?
Ca1 P1 Ca1 82.24(8) 1_665 1_565 ?
Pt1 P1 Ca1 68.45(12) . 1_655 ?
Pt2 P1 Ca1 138.69(6) . 1_655 ?
Pt2 P1 Ca1 69.83(7) 3_755 1_655 ?
Pt2 P1 Ca1 138.69(6) 3_765 1_655 ?
Pt2 P1 Ca1 69.83(7) 1_655 1_655 ?
Ca1 P1 Ca1 82.24(8) 1_665 1_655 ?
Ca1 P1 Ca1 136.9(2) 1_565 1_655 ?
Pt1 P1 Ca1 68.44(12) . . ?
Pt2 P1 Ca1 69.83(7) . . ?
Pt2 P1 Ca1 69.83(7) 3_755 . ?
Pt2 P1 Ca1 138.69(6) 3_765 . ?
Pt2 P1 Ca1 138.69(6) 1_655 . ?
Ca1 P1 Ca1 136.9(2) 1_665 . ?
Ca1 P1 Ca1 82.24(9) 1_565 . ?
Ca1 P1 Ca1 82.24(9) 1_655 . ?
Pt1 P2 Pt1 104.015(16) . 25_766 ?
Pt1 P2 Pt1 121.04(3) . 1_545 ?
Pt1 P2 Pt1 104.016(15) 25_766 1_545 ?
Pt1 P2 Pt1 104.015(15) . 25_666 ?
Pt1 P2 Pt1 121.04(3) 25_766 25_666 ?
Pt1 P2 Pt1 104.016(15) 1_545 25_666 ?
Pt1 P2 Ca1 68.31(3) . . ?
Pt1 P2 Ca1 160.82(6) 25_766 . ?
Pt1 P2 Ca1 68.31(3) 1_545 . ?
Pt1 P2 Ca1 78.15(7) 25_666 . ?
Pt1 P2 Ca1 78.15(7) . 25_666 ?
Pt1 P2 Ca1 68.31(3) 25_766 25_666 ?
Pt1 P2 Ca1 160.81(6) 1_545 25_666 ?
Pt1 P2 Ca1 68.31(3) 25_666 25_666 ?
Ca1 P2 Ca1 124.32(7) . 25_666 ?
Pt1 P2 Ca1 68.31(3) . 1_655 ?
Pt1 P2 Ca1 78.15(7) 25_766 1_655 ?
Pt1 P2 Ca1 68.31(3) 1_545 1_655 ?
Pt1 P2 Ca1 160.81(6) 25_666 1_655 ?
Ca1 P2 Ca1 82.67(12) . 1_655 ?
Ca1 P2 Ca1 124.32(8) 25_666 1_655 ?
Pt1 P2 Ca1 160.81(6) . 25_656 ?
Pt1 P2 Ca1 68.31(3) 25_766 25_656 ?
Pt1 P2 Ca1 78.15(7) 1_545 25_656 ?
Pt1 P2 Ca1 68.31(3) 25_666 25_656 ?
Ca1 P2 Ca1 124.32(7) . 25_656 ?
Ca1 P2 Ca1 82.67(12) 25_666 25_656 ?
Ca1 P2 Ca1 124.32(7) 1_655 25_656 ?
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
Pt1 P1 2.262(5) . ?
Pt1 P2 2.2986(4) 25_766 ?
Pt1 P2 2.2986(4) 1_565 ?
Pt1 P2 2.2986(4) 25_666 ?
Pt1 P2 2.2986(4) . ?
Pt1 Ca1 3.0522(19) . ?
Pt1 Ca1 3.0523(19) 1_665 ?
Pt1 Ca1 3.0523(19) 1_655 ?
Pt1 Ca1 3.0523(19) 1_565 ?
Pt1 Ca1 3.406(5) 25_666 ?
Pt2 P1 2.401(3) . ?
Pt2 P1 2.401(3) 1_455 ?
Pt2 Pt3 2.7720(5) . ?
Pt2 Zn1 2.7720(5) . ?
Pt2 Zn1 2.7720(5) 1_565 ?
Pt2 Pt3 2.7720(5) 1_655 ?
Pt2 Pt2 2.82984(14) 3_655 ?
Pt2 Pt2 2.82984(14) 3_765 ?
Pt2 Pt2 2.82984(14) 3_665 ?
Pt2 Pt2 2.82984(14) 3_755 ?
Pt2 Ca1 3.160(4) 1_565 ?
Pt2 Ca1 3.160(4) . ?
Pt3 Zn1 2.82984(14) 1_565 ?
Pt3 Zn1 2.82984(14) 1_455 ?
Pt3 Zn1 2.82984(14) . ?
Pt3 Zn1 2.82984(14) 1_465 ?
Ca1 P2 3.030(4) 25_666 ?
Ca1 P2 3.030(4) . ?
Ca1 P2 3.030(4) 25_656 ?
Ca1 P2 3.030(4) 1_455 ?
Ca1 P1 3.043(3) 1_445 ?
Ca1 P1 3.043(3) . ?
Ca1 P1 3.043(3) 1_455 ?
Ca1 P1 3.043(3) 1_545 ?
