#------------------------------------------------------------------------------
#$Date: 2016-11-07 03:49:45 +0200 (Mon, 07 Nov 2016) $
#$Revision: 187997 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/70/7227005.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_7227005
loop_
_publ_author_name
'Qian, Kun'
'Shao, Feng'
'Yan, Zhihong'
'Pang, Jie'
'Chen, Xiaodong'
'Yang, Changxin'
_publ_section_title
;
 A perovskite-type cage compound as a temperature-triggered dielectric
 switchable material
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7671
_journal_paper_doi               10.1039/C6CE01421F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C6 Co K N6, 6(C N0.33), 16(H)'
_chemical_formula_sum            'C12 H16 Co K N8'
_chemical_formula_weight         370.36
_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'
_atom_sites_solution_hydrogens   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1lr9qc
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-26 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7590(7)
_cell_length_b                   11.7590(7)
_cell_length_c                   11.7590(7)
_cell_measurement_reflns_used    875
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.11
_cell_volume                     1625.96(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2781
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.662
_diffrn_reflns_theta_min         3.000
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0274
_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)+(0.06P)²+1.22P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                119
_reflns_number_total             129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01421f2.cif
_cod_data_source_block           qk
_cod_original_cell_volume        1626.0(3)
_cod_database_code               7227005
_shelx_shelxl_version_number     2014/7
_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   0.858
_shelx_estimated_absorpt_t_max   0.858
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+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'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+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, 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'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'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'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+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'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+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, -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'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-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'
'-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 0.0000 0.0000 0.0000 0.0302(4) Uani 1 48 d S T P
K1 K 0.0000 0.5000 0.0000 0.0361(5) Uani 1 48 d S T P
N1 N 0.0000 0.2565(2) 0.0000 0.0373(9) Uani 1 8 d S T P
C1 C 0.0000 0.1600(3) 0.0000 0.0347(8) Uani 1 8 d S T P
C2 C 0.6894(3) 0.6894(3) 0.1894(3) 0.0362(13) Uani 0.25 6 d S T P
H2A H 0.6994 0.6138 0.1583 0.043 Uiso 0.0417 1 d R U P
H2B H 0.6186 0.7189 0.1583 0.043 Uiso 0.0417 1 d R U P
N2 N 0.6894(3) 0.6894(3) 0.1894(3) 0.0362(13) Uani 0.25 6 d S T P
H2C H 0.6994 0.6138 0.1583 0.043 Uiso 0.0417 1 d R U P
H2D H 0.6186 0.7189 0.1583 0.043 Uiso 0.0417 1 d R U P
C3 C 0.6894(4) 0.6894(4) 0.3106(4) 0.0375(14) Uani 0.5 6 d S T P
H3A H 0.6186 0.7189 0.3374 0.045 Uiso 0.0833 1 d R U P
H3B H 0.6994 0.6138 0.3374 0.045 Uiso 0.0833 1 d R U 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'
H H 0.0000 0.0000 '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'
K K 0.2009 0.2494 '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'
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
C1 Co1 C1 90.0 . 101
C1 Co1 C1 180.0 . 97
C1 Co1 C1 90.0 101 97
C1 Co1 C1 90.0 . 2
C1 Co1 C1 90.0 101 2
C1 Co1 C1 90.0 97 2
C1 Co1 C1 90.0 . 98
C1 Co1 C1 90.0 101 98
C1 Co1 C1 90.0 97 98
C1 Co1 C1 180.0 2 98
C1 Co1 C1 90.0 . 5
C1 Co1 C1 180.0 101 5
C1 Co1 C1 90.0 97 5
C1 Co1 C1 90.0 2 5
C1 Co1 C1 90.0 98 5
N1 K1 N1 90.0 . 125
N1 K1 N1 180.0 . 97_565
N1 K1 N1 90.0 125 97_565
N1 K1 N1 90.0 . 74
N1 K1 N1 90.0 125 74
N1 K1 N1 90.0 97_565 74
N1 K1 N1 90.0 . 170_455
N1 K1 N1 90.0 125 170_455
N1 K1 N1 90.0 97_565 170_455
N1 K1 N1 180.0 74 170_455
N1 K1 N1 90.0 . 29_554
N1 K1 N1 180.0 125 29_554
N1 K1 N1 90.0 97_565 29_554
N1 K1 N1 90.0 74 29_554
N1 K1 N1 90.0 170_455 29_554
C1 N1 K1 180.0 . .
N1 C1 Co1 180.0 . .
C3 C2 C3 90.0(4) 148_655 122_565
C3 C2 C3 90.0(4) 148_655 .
C3 C2 C3 90.0(4) 122_565 .
C3 C2 C2 45.00(18) 148_655 75_665
C3 C2 C2 45.00(18) 122_565 75_665
C3 C2 C2 90.0(3) . 75_665
C3 C2 C2 45.00(18) 148_655 148_655
C3 C2 C2 90.0(3) 122_565 148_655
C3 C2 C2 45.00(18) . 148_655
C2 C2 C2 59.999(1) 75_665 148_655
C3 C2 C2 90.0(3) 148_655 122_565
C3 C2 C2 45.00(18) 122_565 122_565
C3 C2 C2 45.00(18) . 122_565
C2 C2 C2 59.999(1) 75_665 122_565
C2 C2 C2 60.0 148_655 122_565
C3 C2 H2A 83.0 148_655 .
C3 C2 H2A 156.7 122_565 .
C3 C2 H2A 112.1 . .
C2 C2 H2A 124.3 75_665 .
C2 C2 H2A 100.4 148_655 .
C2 C2 H2A 156.3 122_565 .
C3 C2 H2B 148.8 148_655 .
C3 C2 H2B 69.0 122_565 .
C3 C2 H2B 112.0 . .
C2 C2 H2B 110.6 75_665 .
C2 C2 H2B 150.5 148_655 .
C2 C2 H2B 90.7 122_565 .
H2A C2 H2B 106.9 . .
C3 C2 H2C 83.0 148_655 .
C3 C2 H2C 156.7 122_565 .
C3 C2 H2C 112.1 . .
C2 C2 H2C 124.3 75_665 .
C2 C2 H2C 100.4 148_655 .
C2 C2 H2C 156.3 122_565 .
H2A C2 H2C 0.0 . .
H2B C2 H2C 106.9 . .
C3 C2 H2D 148.8 148_655 .
C3 C2 H2D 69.0 122_565 .
C3 C2 H2D 112.0 . .
C2 C2 H2D 110.6 75_665 .
C2 C2 H2D 150.5 148_655 .
C2 C2 H2D 90.7 122_565 .
H2A C2 H2D 106.9 . .
H2B C2 H2D 0.0 . .
H2C C2 H2D 106.9 . .
N2 C3 N2 90.0(4) 148_655 122_565
N2 C3 C2 0.0 148_655 148_655
N2 C3 C2 90.0 122_565 148_655
N2 C3 C2 90.0 148_655 122_565
N2 C3 C2 0.0 122_565 122_565
C2 C3 C2 90.0(4) 148_655 122_565
N2 C3 C2 90.0 148_655 .
N2 C3 C2 90.0 122_565 .
C2 C3 C2 90.0(4) 148_655 .
C2 C3 C2 90.0(4) 122_565 .
N2 C3 C3 45.00(18) 148_655 75_665
N2 C3 C3 45.00(18) 122_565 75_665
C2 C3 C3 45.00(18) 148_655 75_665
C2 C3 C3 45.00(18) 122_565 75_665
C2 C3 C3 90.0(3) . 75_665
N2 C3 C3 45.00(18) 148_655 148_655
N2 C3 C3 90.0(3) 122_565 148_655
C2 C3 C3 45.00(18) 148_655 148_655
C2 C3 C3 90.0(3) 122_565 148_655
C2 C3 C3 45.00(18) . 148_655
C3 C3 C3 59.999(1) 75_665 148_655
N2 C3 C3 90.0(3) 148_655 122_565
N2 C3 C3 45.00(18) 122_565 122_565
C2 C3 C3 90.0(3) 148_655 122_565
C2 C3 C3 45.00(18) 122_565 122_565
C2 C3 C3 45.00(18) . 122_565
C3 C3 C3 59.999(1) 75_665 122_565
C3 C3 C3 60.0 148_655 122_565
N2 C3 H3A 150.6 148_655 .
N2 C3 H3A 68.6 122_565 .
C2 C3 H3A 150.6 148_655 .
C2 C3 H3A 68.6 122_565 .
C2 C3 H3A 109.2 . .
C3 C3 H3A 111.0 75_665 .
C3 C3 H3A 148.1 148_655 .
C3 C3 H3A 88.6 122_565 .
N2 C3 H3B 82.9 148_655 .
N2 C3 H3B 159.3 122_565 .
C2 C3 H3B 82.9 148_655 .
C2 C3 H3B 159.3 122_565 .
C2 C3 H3B 109.3 . .
C3 C3 H3B 125.0 75_665 .
C3 C3 H3B 98.4 148_655 .
C3 C3 H3B 153.6 122_565 .
H3A C3 H3B 109.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C1 1.881(4) .
Co1 C1 1.881(4) 101
Co1 C1 1.881(4) 97
Co1 C1 1.881(4) 2
Co1 C1 1.881(4) 98
Co1 C1 1.881(4) 5
K1 N1 2.863(3) .
K1 N1 2.863(3) 125
K1 N1 2.863(3) 97_565
K1 N1 2.863(3) 74
K1 N1 2.863(3) 170_455
K1 N1 2.863(3) 29_554
N1 C1 1.135(4) .
C2 C3 1.426(7) 148_655
C2 C3 1.426(7) 122_565
C2 C3 1.426(7) .
C2 C2 2.017(11) 75_665
C2 C2 2.017(11) 148_655
C2 C2 2.017(11) 122_565
C2 H2A 0.9679 .
C2 H2B 0.9725 .
C2 H2C 0.9679 .
C2 H2D 0.9725 .
C3 N2 1.426(7) 148_655
C3 N2 1.426(7) 122_565
C3 C2 1.426(7) 148_655
C3 C2 1.426(7) 122_565
C3 C3 2.017(12) 75_665
C3 C3 2.017(12) 148_655
C3 C3 2.017(12) 122_565
C3 H3A 0.9549 .
C3 H3B 0.9500 .
