#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:47:02 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180276 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/62/7116230.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_7116230
loop_
_publ_author_name
'Zhang, Xi'
'Shao, Xiu-Dan'
'Li, Si-Chao'
'Cai, Ying'
'Yao, Ye-Feng'
'Xiong, Ren-Gen'
'Zhang, Wen'
_publ_section_title
;
 Dynamics of a caged imidazolium cation-toward understanding the
 order-disorder phase transition and the switchable dielectric constant.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4568
_journal_page_last               4571
_journal_paper_doi               10.1039/c4cc08693g
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C12 H10 Co K N10'
_chemical_formula_weight         392.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-07 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   8.7151(12)
_cell_length_b                   8.7151(12)
_cell_length_c                   19.011(4)
_cell_measurement_reflns_used    5469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.22
_cell_volume                     1250.5(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4284
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.327
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.6586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                375
_reflns_number_total             387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08693g2.cif
_cod_data_source_block           293K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7116230--7116231.cif.
;
_cod_original_cell_volume        1250.5(3)
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7116230
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.6667 0.3333 0.3333 0.0191(3) Uani 1 12 d S
K1 K 1.0000 1.0000 0.5000 0.0280(4) Uani 1 12 d S
N1 N 0.83424(14) 0.6685(3) 0.42266(11) 0.0486(8) Uani 1 2 d S
C1 C 0.77042(15) 0.5408(3) 0.39003(11) 0.0281(5) Uani 1 2 d S
C2 C 0.1916(7) 0.5958(3) 0.4180(3) 0.084(2) Uani 0.83 2 d SP
H2A H 0.0685 0.5343 0.4160 0.101 Uiso 0.83 2 calc SPR
C3 C 0.2624(3) 0.7376(3) 0.4192(3) 0.090(2) Uani 0.83 2 d SP
H3A H 0.2009 0.7991 0.4211 0.108 Uiso 0.83 2 calc SPR
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0180(3) 0.0180(3) 0.0215(4) 0.000 0.000 0.00898(17)
K1 0.0260(5) 0.0260(5) 0.0321(7) 0.000 0.000 0.0130(2)
N1 0.0572(15) 0.0339(16) 0.0470(15) -0.0132(13) -0.0066(6) 0.0169(8)
C1 0.0277(9) 0.0280(11) 0.0288(11) -0.0005(9) -0.0002(4) 0.0140(6)
C2 0.027(2) 0.121(5) 0.071(3) -0.0037(11) -0.007(2) 0.0136(11)
C3 0.138(5) 0.138(5) 0.068(3) -0.0004(11) 0.0004(11) 0.124(5)
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 91.02(9) 31_655 32
C1 Co1 C1 88.98(9) 31_655 3_665
C1 Co1 C1 88.98(9) 32 3_665
C1 Co1 C1 91.02(9) 31_655 33_545
C1 Co1 C1 91.02(9) 32 33_545
C1 Co1 C1 180.0 3_665 33_545
C1 Co1 C1 180.0 31_655 .
C1 Co1 C1 88.98(9) 32 .
C1 Co1 C1 91.02(9) 3_665 .
C1 Co1 C1 88.98(9) 33_545 .
C1 Co1 C1 88.98(9) 31_655 2_655
C1 Co1 C1 180.0 32 2_655
C1 Co1 C1 91.02(9) 3_665 2_655
C1 Co1 C1 88.98(9) 33_545 2_655
C1 Co1 C1 91.02(9) . 2_655
N1 K1 N1 180.0 19_776 .
N1 K1 N1 96.60(6) 19_776 21_656
N1 K1 N1 83.40(6) . 21_656
N1 K1 N1 96.60(6) 19_776 20_566
N1 K1 N1 83.40(6) . 20_566
N1 K1 N1 96.60(6) 21_656 20_566
N1 K1 N1 83.40(6) 19_776 2_765
N1 K1 N1 96.60(6) . 2_765
N1 K1 N1 83.40(6) 21_656 2_765
N1 K1 N1 180.0 20_566 2_765
N1 K1 N1 83.40(6) 19_776 3_675
N1 K1 N1 96.60(6) . 3_675
N1 K1 N1 180.0 21_656 3_675
N1 K1 N1 83.40(6) 20_566 3_675
N1 K1 N1 96.60(6) 2_765 3_675
C1 N1 K1 177.66(19) . .
N1 C1 Co1 178.2(2) . .
C3 C2 C3 120.0(6) . 2_665
C3 C2 C2 30.1(3) . 3_565
C3 C2 C2 90.0(3) 2_665 3_565
C3 C2 C2 90.0(3) . 2_665
C3 C2 C2 30.1(3) 2_665 2_665
C2 C2 C2 60.000(1) 3_565 2_665
C2 C3 C2 119.9(6) . 3_565
C2 C3 C3 90.0(3) . 3_565
C2 C3 C3 30.0(3) 3_565 3_565
C2 C3 C3 30.0(3) . 2_665
C2 C3 C3 90.0(3) 3_565 2_665
C3 C3 C3 60.000(2) 3_565 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C1 1.901(2) 31_655
Co1 C1 1.901(2) 32
Co1 C1 1.901(2) 3_665
Co1 C1 1.901(2) 33_545
Co1 C1 1.901(2) .
Co1 C1 1.901(2) 2_655
K1 N1 2.902(2) 19_776
K1 N1 2.902(2) .
K1 N1 2.902(2) 21_656
K1 N1 2.902(2) 20_566
K1 N1 2.902(2) 2_765
K1 N1 2.902(2) 3_675
N1 C1 1.146(3) .
C2 C3 1.070(4) .
C2 C3 1.070(4) 2_665
C2 C2 1.852(9) 3_565
C2 C2 1.852(9) 2_665
C3 C2 1.070(4) 3_565
C3 C3 1.854(9) 3_565
C3 C3 1.854(9) 2_665
