#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:26:39 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224016 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/11/7701144.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_7701144
loop_
_publ_author_name
'Trzebiatowska, Monika'
'Gągor, Anna'
'Macalik, Lucyna'
'Peksa, Paulina'
'Sieradzki, Adam'
_publ_section_title
;
 Phase transition in the extreme: a cubic-to-triclinic symmetry change in
 dielectrically switchable cyanide perovskites.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15830
_journal_page_last               15840
_journal_paper_doi               10.1039/c9dt03250a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C8 H10 Co K N10'
_chemical_formula_weight         344.29
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-21 deposited with the CCDC.    2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6057(4)
_cell_length_b                   11.6057(4)
_cell_length_c                   11.6057(4)
_cell_measurement_reflns_used    770
_cell_measurement_temperature    330.03(16)
_cell_measurement_theta_max      24.4860
_cell_measurement_theta_min      3.4880
_cell_volume                     1563.20(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      330.03(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1716
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.020
_diffrn_reflns_theta_min         3.040
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         141
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.750
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0967P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                124
_reflns_number_total             141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03250a2.cif
_cod_data_source_block           330_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7701143--7701146.cif.'
_cod_original_cell_volume        1563.21(16)
_cod_database_code               7701144
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.895
_oxdiff_exptl_absorpt_empirical_full_max 1.143
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
Co1 Co 0.000000 0.500000 0.500000 0.0386(5) Uani 1 48 d S T P
K2 K 0.500000 0.500000 0.500000 0.0474(6) Uani 1 48 d S T P
C3 C 0.1615(4) 0.500000 0.500000 0.0683(12) Uani 1 8 d S T P
N1 N 0.2592(3) 0.500000 0.500000 0.130(4) Uani 1 8 d S T P
C1 C 0.250000 0.250000 0.250000 0.149(12) Uani 1 24 d DS T P
N2 N 0.1785(12) 0.3215(12) 0.2193(16) 0.118(6) Uani 0.0833 2 d DS TU P
N3 N 0.250000 0.3569(17) 0.250000 0.118(6) Uani 0.1667 4 d DS TU P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C3 Co1 C3 180.0 153_565 57_455
C3 Co1 C3 90.000(1) 153_565 97_566
C3 Co1 C3 90.0 57_455 97_566
C3 Co1 C3 90.0 153_565 77_455
C3 Co1 C3 90.000(1) 57_455 77_455
C3 Co1 C3 90.000(1) 97_566 77_455
C3 Co1 C3 90.0 153_565 173_556
C3 Co1 C3 90.0 57_455 173_556
C3 Co1 C3 90.000(1) 97_566 173_556
C3 Co1 C3 180.0 77_455 173_556
C3 Co1 C3 90.0 153_565 .
C3 Co1 C3 90.000(1) 57_455 .
C3 Co1 C3 180.0 97_566 .
C3 Co1 C3 90.000(1) 77_455 .
C3 Co1 C3 90.0 173_556 .
N1 K2 N1 90.0 . 105_666
N1 K2 N1 180.0 . 97_666
N1 K2 N1 90.000(1) 105_666 97_666
N1 K2 N1 90.000(1) . 5
N1 K2 N1 90.0 105_666 5
N1 K2 N1 90.0 97_666 5
N1 K2 N1 90.0 . 101_666
N1 K2 N1 90.0 105_666 101_666
N1 K2 N1 90.0 97_666 101_666
N1 K2 N1 180.0 5 101_666
N1 K2 N1 90.0 . 9
N1 K2 N1 180.0 105_666 9
N1 K2 N1 90.0 97_666 9
N1 K2 N1 90.0 5 9
N1 K2 N1 90.0 101_666 9
N1 C3 Co1 180.0 . .
C3 N1 K2 180.0 . .
N2 C1 N2 117.2(3) . 35
N2 C1 N2 86.3(14) . 79
N2 C1 N2 31.6(17) 35 79
N2 C1 N2 94.9(6) . 51
N2 C1 N2 31.6(17) 35 51
N2 C1 N2 31.6(17) 79 51
N2 C1 N2 31.6(17) . 84
N2 C1 N2 146(2) 35 84
N2 C1 N2 117.2(3) 79 84
N2 C1 N2 117.2(3) 51 84
N2 C1 N2 117.2(3) . 56
N2 C1 N2 117.2(3) 35 56
N2 C1 N2 146(2) 79 56
N2 C1 N2 117.2(3) 51 56
N2 C1 N2 86.3(14) 84 56
N2 C1 N2 94.9(6) . 28
N2 C1 N2 117.2(3) 35 28
N2 C1 N2 117.2(3) 79 28
N2 C1 N2 146(2) 51 28
N2 C1 N2 86.3(15) 84 28
N2 C1 N2 86.3(14) 56 28
N2 C1 N2 31.6(17) . 30
N2 C1 N2 117.2(3) 35 30
N2 C1 N2 94.9(6) 79 30
N2 C1 N2 86.3(14) 51 30
N2 C1 N2 31.6(17) 84 30
N2 C1 N2 94.9(6) 56 30
N2 C1 N2 117.2(3) 28 30
N2 C1 N2 146(2) . 74
N2 C1 N2 86.3(14) 35 74
N2 C1 N2 117.2(3) 79 74
N2 C1 N2 94.9(6) 51 74
N2 C1 N2 117.2(3) 84 74
N2 C1 N2 31.6(17) 56 74
N2 C1 N2 94.9(6) 28 74
N2 C1 N2 117.2(3) 30 74
N2 C1 N2 117.2(3) . 5
N2 C1 N2 86.3(14) 35 5
N2 C1 N2 94.9(6) 79 5
N2 C1 N2 117.2(3) 51 5
N2 C1 N2 117.2(3) 84 5
N2 C1 N2 94.9(6) 56 5
N2 C1 N2 31.6(17) 28 5
N2 C1 N2 146(2) 30 5
N2 C1 N2 86.3(14) 74 5
N2 C1 N2 117.2(3) . 9
N2 C1 N2 94.9(6) 35 9
N2 C1 N2 117.2(3) 79 9
N2 C1 N2 86.3(14) 51 9
N2 C1 N2 94.9(6) 84 9
N2 C1 N2 31.6(17) 56 9
N2 C1 N2 117.2(3) 28 9
N2 C1 N2 86.3(14) 30 9
N2 C1 N2 31.6(17) 74 9
N2 C1 N2 117.2(3) 5 9
N2 C1 N2 86.3(14) . 58
N2 C1 N2 94.9(6) 35 58
N2 C1 N2 86.3(14) 79 58
N2 C1 N2 117.2(3) 51 58
N2 C1 N2 94.9(6) 84 58
N2 C1 N2 117.2(3) 56 58
N2 C1 N2 31.6(17) 28 58
N2 C1 N2 117.2(3) 30 58
N2 C1 N2 117.2(3) 74 58
N2 C1 N2 31.6(17) 5 58
N2 C1 N2 146(2) 9 58
N2 N2 N2 60.003(5) 84 30
N2 N2 N3 70.3(13) 84 58
N2 N2 N3 123.2(15) 30 58
N2 N2 N3 123.2(15) 84 .
N2 N2 N3 70.3(13) 30 .
N3 N2 N3 124(2) 58 .
N2 N2 C1 74.2(8) 84 .
N2 N2 C1 74.2(8) 30 .
N3 N2 C1 67.0(14) 58 .
N3 N2 C1 67.0(14) . .
N2 N2 N3 34.4(4) 84 30
N2 N2 N3 34.4(4) 30 30
N3 N2 N3 88.8(17) 58 30
N3 N2 N3 88.8(17) . 30
C1 N2 N3 53.9(11) . 30
N2 N2 N2 120.001(12) 84 79
N2 N2 N2 89.993(6) 30 79
N3 N2 N2 92.2(11) 58 79
N3 N2 N2 32.3(11) . 79
C1 N2 N2 46.8(7) . 79
N3 N2 N2 91.5(8) 30 79
N2 N2 N2 90.009(3) 84 58
N2 N2 N2 120.005(5) 30 58
N3 N2 N2 32.3(11) 58 58
N3 N2 N2 92.2(11) . 58
C1 N2 N2 46.8(7) . 58
N3 N2 N2 91.5(8) 30 58
N2 N2 N2 60.000(1) 79 58
N2 N3 N2 39(3) . 30
N2 N3 N2 115(2) . 79
N2 N3 N2 131(3) 30 79
N2 N3 N2 131(3) . 51
N2 N3 N2 115(2) 30 51
N2 N3 N2 39(3) 79 51
N2 N3 C1 65.5(15) . .
N2 N3 C1 65.5(15) 30 .
N2 N3 C1 65.5(15) 79 .
N2 N3 C1 65.5(15) 51 .
N2 N3 N2 22.4(14) . 84
N2 N3 N2 22.4(14) 30 84
N2 N3 N2 115(2) 79 84
N2 N3 N2 115(2) 51 84
C1 N3 N2 53.0(9) . 84
N2 N3 N2 115(2) . 35
N2 N3 N2 115(2) 30 35
N2 N3 N2 22.4(14) 79 35
N2 N3 N2 22.4(14) 51 35
C1 N3 N2 53.0(9) . 35
N2 N3 N2 106.0(18) 84 35
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C3 1.874(4) 153_565
Co1 C3 1.874(4) 57_455
Co1 C3 1.874(4) 97_566
Co1 C3 1.874(4) 77_455
Co1 C3 1.874(4) 173_556
Co1 C3 1.874(4) .
K2 N1 2.794(4) .
K2 N1 2.794(4) 105_666
K2 N1 2.794(4) 97_666
K2 N1 2.794(4) 5
K2 N1 2.794(4) 101_666
K2 N1 2.794(4) 9
C3 N1 1.135(5) .
C1 N2 1.226(18) .
C1 N2 1.226(18) 35
C1 N2 1.226(18) 79
C1 N2 1.226(18) 51
C1 N2 1.226(18) 84
C1 N2 1.226(18) 56
C1 N2 1.226(18) 28
C1 N2 1.226(18) 30
C1 N2 1.226(18) 74
C1 N2 1.226(18) 5
C1 N2 1.226(18) 9
C1 N2 1.226(18) 58
N2 N2 0.67(4) 84
N2 N2 0.67(4) 30
N2 N3 0.992(11) 58
N2 N3 0.992(11) .
N2 N3 1.47(3) 30
N2 N2 1.68(3) 79
N2 N2 1.68(3) 58
