data_CuPt_dry

loop_
_publ_author_name 'Hanna L B Boström'
_publ_contact_author_name 'Hanna L B Boström'

_chemical_name_systematic 'copper hexacyanoplatinate'
_chemical_name_common 'CuPt-dry'
_chemical_formula_moiety 'C6 Cu N6 Pt '
_chemical_formula_structural 'Cu1 Pt1 C6 N6'
_chemical_formula_sum 'C6 Cu N6 Pt '
_chemical_formula_weight   414.72840
_chemical_compound_source 'synthesised in the lab'

_space_group_crystal_system tetragonal
_symmetry_space_group_name_Hall '-I 4 2'
_space_group_name_H-M I4/mmm
_symmetry_Int_Tables_number 140

loop_
_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-x, -y, z '
	 '-x, y, -z '
	 '-x, y, z '
	 '-y, -x, -z '
	 '-y, -x, z '
	 '-y, x, -z '
	 '-y, x, z '
	 'y, -x, -z '
	 'y, -x, z '
	 'y, x, -z '
	 'y, x, z '
	 'x, -y, -z '
	 'x, -y, z '
	 'x, y, -z '
	 '-x, -y, -z '
	 'x+1/2, y+1/2, z+1/2 '
	 '-x+1/2, -y+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 '
	 '-y+1/2, x+1/2, -z+1/2 '
	 '-y+1/2, x+1/2, z+1/2 '
	 'y+1/2, -x+1/2, -z+1/2 '
	 'y+1/2, -x+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 '
	 'x+1/2, y+1/2, -z+1/2 '
	 '-x+1/2, -y+1/2, -z+1/2 '

_cell_length_a 7.27375(9)
_cell_length_b 7.27375(9)
_cell_length_c 11.0030(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 582.143(19)
_cell_formula_units_Z   2

_cell_measurement_temperature   293.00000
_cell_measurement_pressure     0.137 #GPa

_cell_special_details
;
Cell parameters included in refinement
;

_exptl_crystal_density_diffrn 2.36599

_pd_spec_mounting 'Betsa membrane Diamond Anvil Cell'
_pd_spec_mount_mode 'transmission'
_pd_char_colour blue
_chemical_absolute_configuration .

_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details
;
No absorption correction was carried out
;

_pd_instr_location 'Diamond Light Source, UK'
_diffrn_ambient_temperature   293.00000
_diffrn_source 'Synchrotron'
_diffrn_radiation_type synchrotron
_diffrn_radiation_wavelength 0.3757
_diffrn_measurement_device_type 'I15'
_diffrn_radiation_monochromator 'Si 111 double monochromator'
_diffrn_detector 'Pilatus3 X CdTe 2M'
_diffrn_detector_type area 

_pr_proc_ls_profile_function
;
The modified Thompson-Cox-Hastings pseudo-Voigt with anisotropic Lorentsian peak broadening
;

_pd_proc_ls_background_function 'Chebychev polynomial'

_pd_proc_ls_pref_orient_corr
;

;

_refine_ls_goodness_of_fit_all 0.13506
_pd_proc_ls_prof_R_factor 2.15408
_pd_proc_ls_prof_wR_factor 3.28972
_pd_proc_ls_prof_wR_expected 24.35763
_refine_ls_R_I_factor 2.53845
_refine_ls_matrix_type sparse
_refine_ls_weighting_scheme sigma
_refine_ls_weighting_details ?
_refine_ls_hydrogen_treatment ?
_refine_ls_extinction_method none
_refine_ls_number_parameters 16
_refine_ls_number_restraints 2
_refine_ls_number_constraints ?
_refine_diff_density_max ?
_refine_diff_density_min ?
_refine_ls_shift/su_max 0.0141

_pd_proc_info_excluded_regions
;
?
;

_pd_proc_info_data_reduction
;
Data reduction performed using Dioptas
;

_refine_special_details
;
?
;

# start Validation Reply Form
_vrf_PLAT113_CuPt_dry
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group     P4/mmm Check 
RESPONSE: Given space group is correct
;
_vrf_PLAT601_CuPt_dry
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS
RESPONSE: This is correct
;
# end Validation Reply Form

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_adp_type
_atom_site_B_iso_or_equiv
 Co Pt 0 0 0 1   2 Biso 0.40(6)
 Cu Cu 0 0 0.5 1   2 Biso 0.40(6)
 C1 C 0.1949(10) 0.1949(10) 0 1   8 Biso 0.40(6)
 C2 C 0 0 0.1765(19) 1   4 Biso 0.40(6)
 N1 N 0.3043(8) 0.3043(8) 0 1   8 Biso 0.40(6)
 N2 N 0 0 0.2833(16) 1   4 Biso 0.40(6)

loop_
	_geom_bond_atom_site_label_1
	_geom_bond_atom_site_label_2
	_geom_bond_distance
	_geom_bond_site_symmetry_1
	_geom_bond_site_symmetry_2
	Co        C2        1.94(2) 1_555   1_555
	Co        C2        1.94(2) 1_555   3_555
	Co        C1        2.005(10) 1_555   3_555
	Co        C1        2.005(10) 1_555   9_555
	Co        C1        2.005(10) 1_555   2_555
	Co        C1        2.005(10) 1_555   1_555
	Co        N2        3.117(17) 1_555   1_555
	Co        N2        3.117(17) 1_555   3_555
	Co        N1        3.130(8) 1_555   9_555
	Co        N1        3.130(8) 1_555   3_555
	Co        N1        3.130(8) 1_555   2_555
	Co        N1        3.130(8) 1_555   1_555
	Cu        N1        2.013(8) 1_555  25_455
	Cu        N1        2.013(8) 1_555  19_545
	Cu        N1        2.013(8) 1_555  17_445
	Cu        N1        2.013(8) 1_555  18_555
	Cu        N2        2.385(17) 1_555   3_556
	Cu        N2        2.385(17) 1_555   1_555
	Cu        C1        3.138(10) 1_555  19_545
	Cu        C1        3.138(10) 1_555  25_455
	Cu        C1        3.138(10) 1_555  18_555
	Cu        C1        3.138(10) 1_555  17_445
	C1        N1        1.125(13) 1_555   1_555
	C1        Co        2.005(10) 1_555   1_555
	C1        C2        2.792(8) 1_555   1_555
	C1        C2        2.792(8) 1_555   3_555
	C1        C1        2.836(14) 1_555   3_555
	C1        C1        2.836(14) 1_555   9_555
	C1        Cu        3.138(10) 1_555  17_554
	C2        N2        1.17(3) 1_555   1_555
	C2        Co        1.94(2) 1_555   1_555
	C2        C1        2.792(8) 1_555   1_555
	C2        C1        2.792(8) 1_555   9_555
	C2        C1        2.792(8) 1_555   3_555
	C2        C1        2.792(8) 1_555   2_555
	N1        C1        1.125(13) 1_555   1_555
	N1        Cu        2.013(8) 1_555  17_554
	N1        N1        2.847(12) 1_555   9_565
	N1        N1        2.847(12) 1_555   3_655
	N1        N2        3.121(8) 1_555  17_554
	N1        N2        3.121(8) 1_555  19_555
	N1        Co        3.130(8) 1_555   1_555
	N2        C2        1.17(3) 1_555   1_555
	N2        Cu        2.385(17) 1_555   1_555
	N2        Co        3.117(17) 1_555   1_555
	N2        N1        3.121(8) 1_555  17_445
	N2        N1        3.121(8) 1_555  25_455
	N2        N1        3.121(8) 1_555  19_545
	N2        N1        3.121(8) 1_555  18_555
	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_2
		_geom_angle_site_symmetry_3
	C2        Co        C2         180.000   3_555 1_555   1_555
	C1        Co        C2         90.000    3_555 1_555   3_555
	C1        Co        C2         90.000    3_555 1_555   1_555
	C1        Co        C1         180.000   9_555 1_555   3_555
	C1        Co        C2         90.000    9_555 1_555   3_555
	C1        Co        C2         90.000    9_555 1_555   1_555
	C1        Co        C1         90.000    2_555 1_555   9_555
	C1        Co        C1         90.000    2_555 1_555   3_555
	C1        Co        C2         90.000    2_555 1_555   3_555
	C1        Co        C2         90.000    2_555 1_555   1_555
	C1        Co        C1         180.000   1_555 1_555   2_555
	C1        Co        C1         90.00000000000(5)  1_555 1_555   9_555
	C1        Co        C1         90.000    1_555 1_555   3_555
	C1        Co        C2         90.000    1_555 1_555   3_555
	C1        Co        C2         90.000    1_555 1_555   1_555
	N2        Co        C1         90.000    1_555 1_555   1_555
	N2        Co        C1         90.000    1_555 1_555   2_555
	N2        Co        C1         90.000    1_555 1_555   9_555
	N2        Co        C1         90.000    1_555 1_555   3_555
	N2        Co        C2         180.000   1_555 1_555   3_555
	N2        Co        C2         0.000(3)  1_555 1_555   1_555
	N2        Co        N2         180.000   3_555 1_555   1_555
	N2        Co        C1         90.000    3_555 1_555   1_555
	N2        Co        C1         90.000    3_555 1_555   2_555
	N2        Co        C1         90.000    3_555 1_555   9_555
	N2        Co        C1         90.000    3_555 1_555   3_555
	N2        Co        C2         0.000(3)  3_555 1_555   3_555
	N2        Co        C2         180.000   3_555 1_555   1_555
	N1        Co        N2         90.000    9_555 1_555   3_555
	N1        Co        N2         90.000    9_555 1_555   1_555
	N1        Co        C1         90.00000000000(4)  9_555 1_555   1_555
	N1        Co        C1         90.000    9_555 1_555   2_555
	N1        Co        C1         0.000(4)  9_555 1_555   9_555
	N1        Co        C1         180.000   9_555 1_555   3_555
	N1        Co        C2         90.000    9_555 1_555   3_555
	N1        Co        C2         90.000    9_555 1_555   1_555
	N1        Co        N1         180.000   3_555 1_555   9_555
	N1        Co        N2         90.000    3_555 1_555   3_555
	N1        Co        N2         90.000    3_555 1_555   1_555
	N1        Co        C1         90.000    3_555 1_555   1_555
	N1        Co        C1         90.00000000000(4)  3_555 1_555   2_555
	N1        Co        C1         180.000(3)  3_555 1_555   9_555
	N1        Co        C1         0.000     3_555 1_555   3_555
	N1        Co        C2         90.000    3_555 1_555   3_555
	N1        Co        C2         90.000    3_555 1_555   1_555
	N1        Co        N1         90.00000000000(4)  2_555 1_555   3_555
	N1        Co        N1         90.00000000000(4)  2_555 1_555   9_555
	N1        Co        N2         90.000    2_555 1_555   3_555
	N1        Co        N2         90.000    2_555 1_555   1_555
	N1        Co        C1         180.000   2_555 1_555   1_555
	N1        Co        C1         0.000     2_555 1_555   2_555
	N1        Co        C1         90.000    2_555 1_555   9_555
	N1        Co        C1         90.00000000000(5)  2_555 1_555   3_555
	N1        Co        C2         90.000    2_555 1_555   3_555
	N1        Co        C2         90.000    2_555 1_555   1_555
	N1        Co        N1         180.000   1_555 1_555   2_555
	N1        Co        N1         90.000    1_555 1_555   3_555
	N1        Co        N1         90.000    1_555 1_555   9_555
	N1        Co        N2         90.000    1_555 1_555   3_555
	N1        Co        N2         90.000    1_555 1_555   1_555
	N1        Co        C1         0.000(4)  1_555 1_555   1_555
	N1        Co        C1         180.000(3)  1_555 1_555   2_555
	N1        Co        C1         90.00000000000(4)  1_555 1_555   9_555
	N1        Co        C1         90.000    1_555 1_555   3_555
	N1        Co        C2         90.000    1_555 1_555   3_555
	N1        Co        C2         90.000    1_555 1_555   1_555
	N1        Cu        N1         180.000  19_545 1_555  25_455
	N1        Cu        N1         90.000   17_445 1_555  19_545
	N1        Cu        N1         90.000   17_445 1_555  25_455
	N1        Cu        N1         180.000(4) 18_555 1_555  17_445
	N1        Cu        N1         90.000   18_555 1_555  19_545
	N1        Cu        N1         90.000   18_555 1_555  25_455
	N2        Cu        N1         90.000    3_556 1_555  18_555
	N2        Cu        N1         90.000    3_556 1_555  17_445
	N2        Cu        N1         90.000    3_556 1_555  19_545
	N2        Cu        N1         90.000    3_556 1_555  25_455
	N2        Cu        N2         180.000   1_555 1_555   3_556
	N2        Cu        N1         90.000    1_555 1_555  18_555
	N2        Cu        N1         90.000    1_555 1_555  17_445
	N2        Cu        N1         90.000    1_555 1_555  19_545
	N2        Cu        N1         90.000    1_555 1_555  25_455
	C1        Cu        N2         90.000   19_545 1_555   1_555
	C1        Cu        N2         90.000   19_545 1_555   3_556
	C1        Cu        N1         90.00000000000(6) 19_545 1_555  18_555
	C1        Cu        N1         90.00000000000(6) 19_545 1_555  17_445
	C1        Cu        N1         0.000    19_545 1_555  19_545
	C1        Cu        N1         180.000  19_545 1_555  25_455
	C1        Cu        C1         180.000  25_455 1_555  19_545
	C1        Cu        N2         90.000   25_455 1_555   1_555
	C1        Cu        N2         90.000   25_455 1_555   3_556
	C1        Cu        N1         90.000   25_455 1_555  18_555
	C1        Cu        N1         90.000   25_455 1_555  17_445
	C1        Cu        N1         180.000  25_455 1_555  19_545
	C1        Cu        N1         0.000    25_455 1_555  25_455
	C1        Cu        C1         90.000   18_555 1_555  25_455
	C1        Cu        C1         90.000   18_555 1_555  19_545
	C1        Cu        N2         90.000   18_555 1_555   1_555
	C1        Cu        N2         90.000   18_555 1_555   3_556
	C1        Cu        N1         0.000    18_555 1_555  18_555
	C1        Cu        N1         180.000  18_555 1_555  17_445
	C1        Cu        N1         90.000   18_555 1_555  19_545
	C1        Cu        N1         90.000   18_555 1_555  25_455
	C1        Cu        C1         180.000  17_445 1_555  18_555
	C1        Cu        C1         90.000   17_445 1_555  25_455
	C1        Cu        C1         90.000   17_445 1_555  19_545
	C1        Cu        N2         90.000   17_445 1_555   1_555
	C1        Cu        N2         90.000   17_445 1_555   3_556
	C1        Cu        N1         180.000  17_445 1_555  18_555
	C1        Cu        N1         0.000    17_445 1_555  17_445
	C1        Cu        N1         90.000   17_445 1_555  19_545
	C1        Cu        N1         90.000   17_445 1_555  25_455
	Co        C1        N1         180.000(4)  1_555 1_555   1_555
	C2        C1        Co         44.1(4)  1_555 1_555   1_555
	C2        C1        N1         135.9(4)  1_555 1_555   1_555
	C2        C1        C2         88.2(9)  3_555 1_555   1_555
	C2        C1        Co         44.1(4)  3_555 1_555   1_555
	C2        C1        N1         135.9(4)  3_555 1_555   1_555
	C1        C1        C2         59.5(3)  3_555 1_555   3_555
	C1        C1        C2         59.5(3)  3_555 1_555   1_555
	C1        C1        Co         45.00000000000(7)  3_555 1_555   1_555
	C1        C1        N1         135.000   3_555 1_555   1_555
	C1        C1        C1         90.000    9_555 1_555   3_555
	C1        C1        C2         59.5(3)  9_555 1_555   3_555
	C1        C1        C2         59.5(3)  9_555 1_555   1_555
	C1        C1        Co         45.00000000000(5)  9_555 1_555   1_555
	C1        C1        N1         135.000   9_555 1_555   1_555
	Cu        C1        C1         135.000  17_554 1_555   9_555
	Cu        C1        C1         135.000  17_554 1_555   3_555
	Cu        C1        C2         135.9(4) 17_554 1_555   3_555
	Cu        C1        C2         135.9(4) 17_554 1_555   1_555
	Cu        C1        Co         180.000(3) 17_554 1_555   1_555
	Cu        C1        N1         0.000    17_554 1_555   1_555
	Co        C2        N2         180.000   1_555 1_555   1_555
	C1        C2        Co         45.9(4)  1_555 1_555   1_555
	C1        C2        N2         134.1(4)  1_555 1_555   1_555
	C1        C2        C1         61.1(5)  9_555 1_555   1_555
	C1        C2        Co         45.9(4)  9_555 1_555   1_555
	C1        C2        N2         134.1(4)  9_555 1_555   1_555
	C1        C2        C1         91.8(9)  3_555 1_555   9_555
	C1        C2        C1         61.1(5)  3_555 1_555   1_555
	C1        C2        Co         45.9(4)  3_555 1_555   1_555
	C1        C2        N2         134.1(4)  3_555 1_555   1_555
	C1        C2        C1         61.1(5)  2_555 1_555   3_555
	C1        C2        C1         61.1(5)  2_555 1_555   9_555
	C1        C2        C1         91.8(9)  2_555 1_555   1_555
	C1        C2        Co         45.9(4)  2_555 1_555   1_555
	C1        C2        N2         134.1(4)  2_555 1_555   1_555
	Cu        N1        C1         180.000  17_554 1_555   1_555
	N1        N1        Cu         45.00000000000(2)  9_565 1_555  17_554
	N1        N1        C1         135.000   9_565 1_555   1_555
	N1        N1        N1         90.000    3_655 1_555   9_565
	N1        N1        Cu         45.00000000000(2)  3_655 1_555  17_554
	N1        N1        C1         135.000   3_655 1_555   1_555
	N2        N1        N1         62.9(2) 17_554 1_555   3_655
	N2        N1        N1         62.9(2) 17_554 1_555   9_565
	N2        N1        Cu         49.8(3) 17_554 1_555  17_554
	N2        N1        C1         130.2(3) 17_554 1_555   1_555
	N2        N1        N2         99.7(6) 19_555 1_555  17_554
	N2        N1        N1         62.9(2) 19_555 1_555   3_655
	N2        N1        N1         62.9(2) 19_555 1_555   9_565
	N2        N1        Cu         49.8(3) 19_555 1_555  17_554
	N2        N1        C1         130.2(3) 19_555 1_555   1_555
	Co        N1        N2         130.2(3)  1_555 1_555  19_555
	Co        N1        N2         130.2(3)  1_555 1_555  17_554
	Co        N1        N1         135.000   1_555 1_555   3_655
	Co        N1        N1         135.000   1_555 1_555   9_565
	Co        N1        Cu         180.000(3)  1_555 1_555  17_554
	Co        N1        C1         0.000(3)  1_555 1_555   1_555
	Cu        N2        C2         180.000   1_555 1_555   1_555
	Co        N2        Cu         180.000   1_555 1_555   1_555
	Co        N2        C2         0.000(4)  1_555 1_555   1_555
	N1        N2        Co         139.8(3) 17_445 1_555   1_555
	N1        N2        Cu         40.2(3) 17_445 1_555   1_555
	N1        N2        C2         139.8(3) 17_445 1_555   1_555
	N1        N2        N1         54.3(4) 25_455 1_555  17_445
	N1        N2        Co         139.8(3) 25_455 1_555   1_555
	N1        N2        Cu         40.2(3) 25_455 1_555   1_555
	N1        N2        C2         139.8(3) 25_455 1_555   1_555
	N1        N2        N1         80.3(6) 19_545 1_555  25_455
	N1        N2        N1         54.3(4) 19_545 1_555  17_445
	N1        N2        Co         139.8(3) 19_545 1_555   1_555
	N1        N2        Cu         40.2(3) 19_545 1_555   1_555
	N1        N2        C2         139.8(3) 19_545 1_555   1_555
	N1        N2        N1         54.3(4) 18_555 1_555  19_545
	N1        N2        N1         54.3(4) 18_555 1_555  25_455
	N1        N2        N1         80.3(6) 18_555 1_555  17_445
	N1        N2        Co         139.8(3) 18_555 1_555   1_555
	N1        N2        Cu         40.2(3) 18_555 1_555   1_555
	N1        N2        C2         139.8(3) 18_555 1_555   1_555

#===END