data_CsCuCo

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

_chemical_name_systematic 'cesium copper hexacyanocobaltate'
_chemical_name_common 'CsCuCo'
_chemical_formula_moiety 'Cs0.857 Cu1 Co0.95 C5.7 N5.7'
_chemical_formula_structural 'Cs0.857 Cu1 Co0.95 C5.7 N5.7'
_chemical_formula_sum 'Cs0.857 Cu1 Co0.95 C5.7 N5.7'
_chemical_formula_weight   381.75098
_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 I-4m2
_symmetry_Int_Tables_number 119

loop_
_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-x, y, z '
	 '-y, -x, -z '
	 '-y, x, -z '
	 'y, -x, -z '
	 'y, x, -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 '
	 '-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 '

_cell_length_a 7.1046(2)
_cell_length_b 7.1046(2)
_cell_length_c 10.8768(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 549.01(4)
_cell_formula_units_Z   2

_cell_measurement_temperature   293.00000
_cell_measurement_pressure     0.096 #GPa

_cell_special_details
;
Cell parameters included in refinement
;

_exptl_crystal_density_diffrn 2.30929

_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
;
No requirement for preferred orientation correction
;

_refine_ls_goodness_of_fit_all 0.14728
_pd_proc_ls_prof_R_factor 1.80807
_pd_proc_ls_prof_wR_factor 3.23420
_pd_proc_ls_prof_wR_expected 21.95894
_refine_ls_R_I_factor 2.37304
_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 18
_refine_ls_number_restraints 2
_refine_ls_number_constraints ?
_refine_diff_density_max ?
_refine_diff_density_min ?
_refine_ls_shift/su_max 0.0212

_pd_proc_info_excluded_regions
;
?
;

_pd_proc_info_data_reduction
;
Data reduction performed using Dioptas
;

_refine_special_details
;
Symmetry-mode refinement using ISODISTORT
;

# start Validation Reply Form
_vrf_PLAT041_CsCuCo
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ
RESPONSE: Reported formula corresponds to asymmetric unit
;
_vrf_PLAT042_CsCuCo
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ
RESPONSE: Reported formula corresponds to asymmetric unit
;
_vrf_PLAT077_CsCuCo
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms
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
 Co1 Co 0 0 0 0.95   2 Biso 1.21(11)
 Cu1 Cu 0 0 0.5 1   2 Biso 1.21(11)
 C1 C 0.804(2) 0.804(2) 0 0.95   8 Biso 1.21(11)
 C2 C 0 0 0.175(5) 0.95   4 Biso 1.21(11)
 N1 N 0.695(2) 0.695(2) 0 0.95   8 Biso 1.21(11)
 N2 N 0 0 0.281(4) 0.95   4 Biso 1.21(11)
 Cs1 Cs 0 0.5 0.25 0.772(3)   2 Biso 1.21(11)
 Cs2 Cs 0 0.5 0.75 0.085(3)   2 Biso 1.21(11)

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
	Co1       C2        1.90(5) 1_555   1_555
	Co1       C2        1.90(5) 1_555   3_555
	Co1       C1        1.97(2) 1_555   5_465
	Co1       C1        1.97(2) 1_555   2_645
	Co1       C1        1.97(2) 1_555   3_665
	Co1       C1        1.97(2) 1_555   1_445
	Co1       N2        3.06(5) 1_555   3_555
	Co1       N2        3.06(5) 1_555   1_555
	Co1       N1        3.07(2) 1_555   2_645
	Co1       N1        3.07(2) 1_555   5_465
	Co1       N1        3.07(2) 1_555   1_445
	Co1       N1        3.07(2) 1_555   3_665
	Cu1       N1        1.96(2) 1_555  10_545
	Cu1       N1        1.96(2) 1_555  13_455
	Cu1       N1        1.96(2) 1_555  11_555
	Cu1       N1        1.96(2) 1_555   9_445
	Cu1       N2        2.38(5) 1_555   1_555
	Cu1       N2        2.38(5) 1_555   3_556
	Cu1       C1        3.06(2) 1_555  10_545
	Cu1       C1        3.06(2) 1_555  13_455
	Cu1       C1        3.06(2) 1_555   9_445
	Cu1       C1        3.06(2) 1_555  11_555
	C1        N1        1.10(3) 1_555   1_555
	C1        Co1       1.97(2) 1_555   1_665
	C1        C2        2.735(18) 1_555   3_665
	C1        C2        2.735(18) 1_555   1_665
	C1        C1        2.78(3) 1_555   5_575
	C1        C1        2.78(3) 1_555   2_755
	C1        Cu1       3.06(2) 1_555   9_554
	C2        N2        1.16(7) 1_555   1_555
	C2        Co1       1.90(5) 1_555   1_555
	C2        C1        2.735(18) 1_555   3_665
	C2        C1        2.735(18) 1_555   5_465
	C2        C1        2.735(18) 1_555   2_645
	C2        C1        2.735(18) 1_555   1_445
	N1        C1        1.10(3) 1_555   1_555
	N1        Cu1       1.96(2) 1_555   9_554
	N1        N1        2.77(3) 1_555   2_655
	N1        N1        2.77(3) 1_555   5_565
	N1        Co1       3.07(2) 1_555   1_665
	N1        N2        3.08(2) 1_555  11_555
	N1        N2        3.08(2) 1_555   9_554
	N2        C2        1.16(7) 1_555   1_555
	N2        Cu1       2.38(5) 1_555   1_555
	N2        Co1       3.06(5) 1_555   1_555
	N2        N1        3.08(2) 1_555  11_555
	N2        N1        3.08(2) 1_555  13_455
	N2        N1        3.08(2) 1_555  10_545
	N2        N1        3.08(2) 1_555   9_445
	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        Co1       C2         180.000   3_555 1_555   1_555
	C1        Co1       C2         90.000    5_465 1_555   3_555
	C1        Co1       C2         90.000    5_465 1_555   1_555
	C1        Co1       C1         180.000   2_645 1_555   5_465
	C1        Co1       C2         90.000    2_645 1_555   3_555
	C1        Co1       C2         90.000    2_645 1_555   1_555
	C1        Co1       C1         90.00000000000(12)  3_665 1_555   2_645
	C1        Co1       C1         90.000    3_665 1_555   5_465
	C1        Co1       C2         90.000    3_665 1_555   3_555
	C1        Co1       C2         90.000    3_665 1_555   1_555
	C1        Co1       C1         180.000   1_445 1_555   3_665
	C1        Co1       C1         90.00000000000(12)  1_445 1_555   2_645
	C1        Co1       C1         90.000    1_445 1_555   5_465
	C1        Co1       C2         90.000    1_445 1_555   3_555
	C1        Co1       C2         90.000    1_445 1_555   1_555
	N2        Co1       C1         90.000    3_555 1_555   1_445
	N2        Co1       C1         90.000    3_555 1_555   3_665
	N2        Co1       C1         90.000    3_555 1_555   2_645
	N2        Co1       C1         90.000    3_555 1_555   5_465
	N2        Co1       C2         0.000     3_555 1_555   3_555
	N2        Co1       C2         180.000   3_555 1_555   1_555
	N2        Co1       N2         180.000   1_555 1_555   3_555
	N2        Co1       C1         90.000    1_555 1_555   1_445
	N2        Co1       C1         90.000    1_555 1_555   3_665
	N2        Co1       C1         90.000    1_555 1_555   2_645
	N2        Co1       C1         90.000    1_555 1_555   5_465
	N2        Co1       C2         180.000   1_555 1_555   3_555
	N2        Co1       C2         0.000     1_555 1_555   1_555
	N1        Co1       N2         90.000    2_645 1_555   1_555
	N1        Co1       N2         90.000    2_645 1_555   3_555
	N1        Co1       C1         90.000    2_645 1_555   1_445
	N1        Co1       C1         90.00000000000(12)  2_645 1_555   3_665
	N1        Co1       C1         0.000     2_645 1_555   2_645
	N1        Co1       C1         180.000(7)  2_645 1_555   5_465
	N1        Co1       C2         90.000    2_645 1_555   3_555
	N1        Co1       C2         90.000    2_645 1_555   1_555
	N1        Co1       N1         180.000   5_465 1_555   2_645
	N1        Co1       N2         90.000    5_465 1_555   1_555
	N1        Co1       N2         90.000    5_465 1_555   3_555
	N1        Co1       C1         90.000    5_465 1_555   1_445
	N1        Co1       C1         90.000    5_465 1_555   3_665
	N1        Co1       C1         180.000   5_465 1_555   2_645
	N1        Co1       C1         0.000(7)  5_465 1_555   5_465
	N1        Co1       C2         90.000    5_465 1_555   3_555
	N1        Co1       C2         90.000    5_465 1_555   1_555
	N1        Co1       N1         90.00000000000(12)  1_445 1_555   5_465
	N1        Co1       N1         90.00000000000(12)  1_445 1_555   2_645
	N1        Co1       N2         90.000    1_445 1_555   1_555
	N1        Co1       N2         90.000    1_445 1_555   3_555
	N1        Co1       C1         0.000     1_445 1_555   1_445
	N1        Co1       C1         180.000   1_445 1_555   3_665
	N1        Co1       C1         90.000    1_445 1_555   2_645
	N1        Co1       C1         90.00000000000(12)  1_445 1_555   5_465
	N1        Co1       C2         90.000    1_445 1_555   3_555
	N1        Co1       C2         90.000    1_445 1_555   1_555
	N1        Co1       N1         180.000   3_665 1_555   1_445
	N1        Co1       N1         90.000    3_665 1_555   5_465
	N1        Co1       N1         90.000    3_665 1_555   2_645
	N1        Co1       N2         90.000    3_665 1_555   1_555
	N1        Co1       N2         90.000    3_665 1_555   3_555
	N1        Co1       C1         180.000   3_665 1_555   1_445
	N1        Co1       C1         0.000     3_665 1_555   3_665
	N1        Co1       C1         90.00000000000(12)  3_665 1_555   2_645
	N1        Co1       C1         90.000    3_665 1_555   5_465
	N1        Co1       C2         90.000    3_665 1_555   3_555
	N1        Co1       C2         90.000    3_665 1_555   1_555
	N1        Cu1       N1         180.000  13_455 1_555  10_545
	N1        Cu1       N1         90.0000000000(3) 11_555 1_555  13_455
	N1        Cu1       N1         90.0000000000(3) 11_555 1_555  10_545
	N1        Cu1       N1         180.000   9_445 1_555  11_555
	N1        Cu1       N1         90.0000000000(2)  9_445 1_555  13_455
	N1        Cu1       N1         90.0000000000(2)  9_445 1_555  10_545
	N2        Cu1       N1         90.000    1_555 1_555   9_445
	N2        Cu1       N1         90.000    1_555 1_555  11_555
	N2        Cu1       N1         90.000    1_555 1_555  13_455
	N2        Cu1       N1         90.000    1_555 1_555  10_545
	N2        Cu1       N2         180.000   3_556 1_555   1_555
	N2        Cu1       N1         90.000    3_556 1_555   9_445
	N2        Cu1       N1         90.000    3_556 1_555  11_555
	N2        Cu1       N1         90.000    3_556 1_555  13_455
	N2        Cu1       N1         90.000    3_556 1_555  10_545
	C1        Cu1       N2         90.000   10_545 1_555   3_556
	C1        Cu1       N2         90.000   10_545 1_555   1_555
	C1        Cu1       N1         90.000   10_545 1_555   9_445
	C1        Cu1       N1         90.000   10_545 1_555  11_555
	C1        Cu1       N1         180.000  10_545 1_555  13_455
	C1        Cu1       N1         0.000    10_545 1_555  10_545
	C1        Cu1       C1         180.000  13_455 1_555  10_545
	C1        Cu1       N2         90.000   13_455 1_555   3_556
	C1        Cu1       N2         90.000   13_455 1_555   1_555
	C1        Cu1       N1         90.000   13_455 1_555   9_445
	C1        Cu1       N1         90.00000000000(12) 13_455 1_555  11_555
	C1        Cu1       N1         0.000    13_455 1_555  13_455
	C1        Cu1       N1         180.000  13_455 1_555  10_545
	C1        Cu1       C1         90.000    9_445 1_555  13_455
	C1        Cu1       C1         90.000    9_445 1_555  10_545
	C1        Cu1       N2         90.000    9_445 1_555   3_556
	C1        Cu1       N2         90.000    9_445 1_555   1_555
	C1        Cu1       N1         0.000     9_445 1_555   9_445
	C1        Cu1       N1         180.000(7)  9_445 1_555  11_555
	C1        Cu1       N1         90.0000000000(2)  9_445 1_555  13_455
	C1        Cu1       N1         90.0000000000(2)  9_445 1_555  10_545
	C1        Cu1       C1         180.000  11_555 1_555   9_445
	C1        Cu1       C1         90.00000000000(12) 11_555 1_555  13_455
	C1        Cu1       C1         90.00000000000(12) 11_555 1_555  10_545
	C1        Cu1       N2         90.000   11_555 1_555   3_556
	C1        Cu1       N2         90.000   11_555 1_555   1_555
	C1        Cu1       N1         180.000(7) 11_555 1_555   9_445
	C1        Cu1       N1         0.000    11_555 1_555  11_555
	C1        Cu1       N1         90.0000000000(2) 11_555 1_555  13_455
	C1        Cu1       N1         90.0000000000(4) 11_555 1_555  10_545
	Co1       C1        N1         180.000(10)  1_665 1_555   1_555
	C2        C1        Co1        44.0(11)  3_665 1_555   1_665
	C2        C1        N1         136.0(11)  3_665 1_555   1_555
	C2        C1        C2         88(2)  1_665 1_555   3_665
	C2        C1        Co1        44.0(11)  1_665 1_555   1_665
	C2        C1        N1         136.0(11)  1_665 1_555   1_555
	C1        C1        C2         59.4(6)  5_575 1_555   1_665
	C1        C1        C2         59.4(6)  5_575 1_555   3_665
	C1        C1        Co1        45.00000000000(12)  5_575 1_555   1_665
	C1        C1        N1         135.0000000000(2)  5_575 1_555   1_555
	C1        C1        C1         90.000    2_755 1_555   5_575
	C1        C1        C2         59.4(6)  2_755 1_555   1_665
	C1        C1        C2         59.4(6)  2_755 1_555   3_665
	C1        C1        Co1        45.000    2_755 1_555   1_665
	C1        C1        N1         135.000   2_755 1_555   1_555
	Cu1       C1        C1         135.000   9_554 1_555   2_755
	Cu1       C1        C1         135.0000000000(2)  9_554 1_555   5_575
	Cu1       C1        C2         136.0(11)  9_554 1_555   1_665
	Cu1       C1        C2         136.0(11)  9_554 1_555   3_665
	Cu1       C1        Co1        180.000   9_554 1_555   1_665
	Cu1       C1        N1         0.000     9_554 1_555   1_555
	Co1       C2        N2         180.000   1_555 1_555   1_555
	C1        C2        Co1        46.0(11)  3_665 1_555   1_555
	C1        C2        N2         134.0(11)  3_665 1_555   1_555
	C1        C2        C1         61.2(12)  5_465 1_555   3_665
	C1        C2        Co1        46.0(11)  5_465 1_555   1_555
	C1        C2        N2         134.0(11)  5_465 1_555   1_555
	C1        C2        C1         92(2)  2_645 1_555   5_465
	C1        C2        C1         61.2(12)  2_645 1_555   3_665
	C1        C2        Co1        46.0(11)  2_645 1_555   1_555
	C1        C2        N2         134.0(11)  2_645 1_555   1_555
	C1        C2        C1         61.2(12)  1_445 1_555   2_645
	C1        C2        C1         61.2(12)  1_445 1_555   5_465
	C1        C2        C1         92(2)  1_445 1_555   3_665
	C1        C2        Co1        46.0(11)  1_445 1_555   1_555
	C1        C2        N2         134.0(11)  1_445 1_555   1_555
	Cu1       N1        C1         180.000   9_554 1_555   1_555
	N1        N1        Cu1        45.00000000000(6)  2_655 1_555   9_554
	N1        N1        C1         135.000   2_655 1_555   1_555
	N1        N1        N1         90.000    5_565 1_555   2_655
	N1        N1        Cu1        45.00000000000(6)  5_565 1_555   9_554
	N1        N1        C1         135.0000000000(2)  5_565 1_555   1_555
	Co1       N1        N1         135.000   1_665 1_555   5_565
	Co1       N1        N1         135.000   1_665 1_555   2_655
	Co1       N1        Cu1        180.000   1_665 1_555   9_554
	Co1       N1        C1         0.000(10)  1_665 1_555   1_555
	N2        N1        Co1        129.4(9) 11_555 1_555   1_665
	N2        N1        N1         63.3(5) 11_555 1_555   5_565
	N2        N1        N1         63.3(5) 11_555 1_555   2_655
	N2        N1        Cu1        50.6(9) 11_555 1_555   9_554
	N2        N1        C1         129.4(9) 11_555 1_555   1_555
	N2        N1        N2         101.2(18)  9_554 1_555  11_555
	N2        N1        Co1        129.4(9)  9_554 1_555   1_665
	N2        N1        N1         63.3(5)  9_554 1_555   5_565
	N2        N1        N1         63.3(5)  9_554 1_555   2_655
	N2        N1        Cu1        50.6(9)  9_554 1_555   9_554
	N2        N1        C1         129.4(9)  9_554 1_555   1_555
	Cu1       N2        C2         180.000(10)  1_555 1_555   1_555
	Co1       N2        Cu1        180.000(7)  1_555 1_555   1_555
	Co1       N2        C2         0.000     1_555 1_555   1_555
	N1        N2        Co1        140.6(9) 11_555 1_555   1_555
	N1        N2        Cu1        39.4(9) 11_555 1_555   1_555
	N1        N2        C2         140.6(9) 11_555 1_555   1_555
	N1        N2        N1         53.3(11) 13_455 1_555  11_555
	N1        N2        Co1        140.6(9) 13_455 1_555   1_555
	N1        N2        Cu1        39.4(9) 13_455 1_555   1_555
	N1        N2        C2         140.6(9) 13_455 1_555   1_555
	N1        N2        N1         78.8(18) 10_545 1_555  13_455
	N1        N2        N1         53.3(11) 10_545 1_555  11_555
	N1        N2        Co1        140.6(9) 10_545 1_555   1_555
	N1        N2        Cu1        39.4(9) 10_545 1_555   1_555
	N1        N2        C2         140.6(9) 10_545 1_555   1_555
	N1        N2        N1         53.3(11)  9_445 1_555  10_545
	N1        N2        N1         53.3(11)  9_445 1_555  13_455
	N1        N2        N1         78.8(18)  9_445 1_555  11_555
	N1        N2        Co1        140.6(9)  9_445 1_555   1_555
	N1        N2        Cu1        39.4(9)  9_445 1_555   1_555
	N1        N2        C2         140.6(9)  9_445 1_555   1_555

#===END