#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:31:29 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/95/4349545.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_4349545
loop_
_publ_author_name
'Shi, Chao'
'Han, Xiang-Bin'
'Wang, Ya'
'Zhang, Wen'
_publ_section_title
;
 Tuning dielectric transitions by B′-site mixing in hybrid double
 perovskite crystals (CH3NH3)2[K1−xRbxCo(CN)6] (x = 0.23--0.62)
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1604
_journal_paper_doi               10.1039/C6QI00347H
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C12 Co2 N12, C4 N4, 0.46(Rb), 1.54(K)'
_chemical_formula_sum            'C16 Co2 K1.54 N16 Rb0.46'
_chemical_formula_weight         633.69
_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'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-24 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.466(5)
_cell_length_b                   11.466(5)
_cell_length_c                   11.466(5)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    460(2)
_cell_measurement_theta_max      0.558
_cell_measurement_theta_min      0.519
_cell_volume                     1507.4(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      460(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4020
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.301
_diffrn_reflns_theta_min         3.077
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.519
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616.5
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.32(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         121
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0929
_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)+(0.1831P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2398
_refine_ls_wR_factor_ref         0.2396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                117
_reflns_number_total             121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6qi00347h2.cif
_cod_data_source_block           1-460K
_cod_original_cell_volume        1507(2)
_cod_database_code               4349545
_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.
;
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
C1 C 0.0000 0.0000 0.1637(14) 0.153(6) Uani 1 8 d S TU P
C2 C 0.7500 0.867(4) 0.2500 0.19(3) Uani 0.1667 4 d DS TU P
Co1 Co 0.0000 0.0000 0.0000 0.059(2) Uani 1 48 d S TU P
K1 K 0.0000 0.0000 0.5000 0.080(2) Uani 0.7699 48 d S TU P
N1 N 0.0000 0.0000 0.2567(10) 0.168(14) Uani 1 8 d S TU P
N2 N 0.7500 0.7500 0.2500 0.19(3) Uani 1 24 d DS TU P
Rb1 Rb 0.0000 0.0000 0.5000 0.080(2) Uani 0.2299 48 d S 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'
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'
Rb Rb -0.9393 2.9676 '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
N1 C1 Co1 180.0 . .
N2 C2 C2 44.999(3) . 82_656
N2 C2 C2 44.999(1) . 78_566
C2 C2 C2 59.999(3) 82_656 78_566
N2 C2 C2 44.999(1) . 53_554
C2 C2 C2 59.999(5) 82_656 53_554
C2 C2 C2 89.999(1) 78_566 53_554
N2 C2 C2 44.999(3) . 33_554
C2 C2 C2 89.999(3) 82_656 33_554
C2 C2 C2 59.999(4) 78_566 33_554
C2 C2 C2 59.999(5) 53_554 33_554
C1 Co1 C1 180.0 105 9
C1 Co1 C1 90.0 105 97
C1 Co1 C1 90.0 9 97
C1 Co1 C1 90.0 105 5
C1 Co1 C1 90.0 9 5
C1 Co1 C1 90.0 97 5
C1 Co1 C1 90.0 105 101
C1 Co1 C1 90.0 9 101
C1 Co1 C1 90.0 97 101
C1 Co1 C1 180.0 5 101
C1 Co1 C1 90.0 105 .
C1 Co1 C1 90.0 9 .
C1 Co1 C1 180.0 97 .
C1 Co1 C1 90.0 5 .
C1 Co1 C1 90.0 101 .
N1 K1 N1 90.0 . 129
N1 K1 N1 180.0 . 97_556
N1 K1 N1 90.0 129 97_556
N1 K1 N1 90.000(1) . 53_455
N1 K1 N1 90.0 129 53_455
N1 K1 N1 90.0 97_556 53_455
N1 K1 N1 90.0 . 149
N1 K1 N1 90.000(1) 129 149
N1 K1 N1 90.000(1) 97_556 149
N1 K1 N1 180.0 53_455 149
N1 K1 N1 90.000(1) . 33_545
N1 K1 N1 180.0 129 33_545
N1 K1 N1 90.0 97_556 33_545
N1 K1 N1 90.000(1) 53_455 33_545
N1 K1 N1 90.0 149 33_545
C1 N1 K1 180.0 . .
C2 N2 C2 180.0 82_656 33_554
C2 N2 C2 90.000(12) 82_656 74_665
C2 N2 C2 90.000(6) 33_554 74_665
C2 N2 C2 90.000(8) 82_656 53_554
C2 N2 C2 90.000(6) 33_554 53_554
C2 N2 C2 90.000(3) 74_665 53_554
C2 N2 C2 90.000(7) 82_656 78_566
C2 N2 C2 90.000(6) 33_554 78_566
C2 N2 C2 90.000(3) 74_665 78_566
C2 N2 C2 180.0 53_554 78_566
C2 N2 C2 90.000(8) 82_656 .
C2 N2 C2 90.000(10) 33_554 .
C2 N2 C2 180.0 74_665 .
C2 N2 C2 90.000(4) 53_554 .
C2 N2 C2 90.0 78_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.067(18) .
C1 Co1 1.876(16) .
C2 N2 1.34(5) .
C2 C2 1.90(7) 82_656
C2 C2 1.90(7) 78_566
C2 C2 1.90(7) 53_554
C2 C2 1.90(7) 33_554
Co1 C1 1.876(16) 105
Co1 C1 1.876(16) 9
Co1 C1 1.876(16) 97
Co1 C1 1.876(16) 5
Co1 C1 1.876(16) 101
K1 N1 2.790(11) .
K1 N1 2.790(11) 129
K1 N1 2.790(11) 97_556
K1 N1 2.790(11) 53_455
K1 N1 2.790(11) 149
K1 N1 2.790(11) 33_545
N2 C2 1.34(5) 82_656
N2 C2 1.34(5) 33_554
N2 C2 1.34(5) 74_665
N2 C2 1.34(5) 53_554
N2 C2 1.34(5) 78_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C2 N2 C2 -90.000(7) 78_566 82_656
C2 C2 N2 C2 90.000(7) 53_554 82_656
C2 C2 N2 C2 180.0 33_554 82_656
C2 C2 N2 C2 180.0 82_656 33_554
C2 C2 N2 C2 90.000(6) 78_566 33_554
C2 C2 N2 C2 -90.000(10) 53_554 33_554
C2 C2 N2 C2 -90.000(7) 82_656 53_554
C2 C2 N2 C2 180.000(2) 78_566 53_554
C2 C2 N2 C2 90.000(7) 33_554 53_554
C2 C2 N2 C2 90.000(7) 82_656 78_566
C2 C2 N2 C2 180.000(14) 53_554 78_566
C2 C2 N2 C2 -90.000(7) 33_554 78_566
