#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/95/2019566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019566
loop_
_publ_author_name
'Shao, Xiu-Dan'
'Yu, Chun-Hua'
_publ_section_title
;
 An organic--inorganic hybrid compound containing imidazolium cations and
 a one-dimensional lithium hexacyanidocobaltate-based anionic framework
;
_journal_coeditor_code           WQ3062
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614011541
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C3 H5 N2)2 [Co Li (C N)6 (H2 O)2]'
_chemical_formula_moiety         '2(C3 H5 N2 +), C6 H4 Co Li N6 O2 2-'
_chemical_formula_sum            'C12 H14 Co Li N10 O2'
_chemical_formula_weight         396.20
_chemical_name_systematic
;catena-Poly[bis(3H-imidazol-1-ium)
[[tetracyanido-κ⁴C-cobalt(III)]-μ-cyanido-κ²C:N-[diaqualithium(I)]-κ²N:C]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.581(7)
_cell_length_b                   7.857(2)
_cell_length_c                   16.809(8)
_cell_measurement_reflns_used    2169
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.84
_cell_volume                     1891.4(14)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9863
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0292
_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)+(0.0342P)²+1.0124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                1932
_reflns_number_total             2169
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wq3062sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019566
_cod_database_fobs_code          2019566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.50829(10) 0.3558(2) 0.09322(10) 0.0244(3) Uani d . 1 1
C C2 0.48223(11) 0.6862(2) 0.06366(10) 0.0260(3) Uani d . 1 1
C C3 0.63101(11) 0.53016(19) 0.04951(9) 0.0247(3) Uani d . 1 1
C C4 0.15916(16) 0.4749(3) 0.08239(15) 0.0507(5) Uani d . 1 1
H H4A 0.1004 0.4722 0.0374 0.061 Uiso calc R 1 1
C C5 0.30872(16) 0.4865(4) 0.15278(17) 0.0715(9) Uani d . 1 1
H H5A 0.3722 0.4942 0.1650 0.086 Uiso calc R 1 1
C C6 0.26938(17) 0.4709(4) 0.20993(15) 0.0697(8) Uani d . 1 1
H H6A 0.3002 0.4651 0.2698 0.084 Uiso calc R 1 1
Co Co1 0.5000 0.5000 0.0000 0.01768(10) Uani d S 1 2
H H1A 0.3447(9) 0.017(3) 0.1682(12) 0.061(8) Uiso d D 1 1
H H1B 0.4217(13) -0.078(2) 0.1810(12) 0.061(7) Uiso d D 1 1
Li Li1 0.5000 0.1479(5) 0.2500 0.0259(7) Uani d S 1 2
N N1 0.51240(10) 0.27415(19) 0.15103(9) 0.0364(3) Uani d . 1 1
N N2 0.46940(12) 0.7963(2) 0.10225(11) 0.0449(4) Uani d . 1 1
N N3 0.71095(10) 0.5450(2) 0.07754(10) 0.0387(4) Uani d . 1 1
N N4 0.17615(12) 0.4652(2) 0.16416(11) 0.0467(4) Uani d . 1 1
H H4B 0.1348 0.4563 0.1859 0.056 Uiso d R 1 1
N N5 0.23838(14) 0.4889(2) 0.07388(12) 0.0524(5) Uani d . 1 1
H H5B 0.2448 0.4984 0.0255 0.063 Uiso d R 1 1
O O1 0.39593(8) -0.01333(15) 0.20292(7) 0.0290(3) Uani d D 1 1
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 Co1 . . 177.29(15) ?
N2 C2 Co1 . . 178.07(15) ?
N3 C3 Co1 . . 177.71(14) ?
N4 C4 N5 . . 108.4(2) ?
N4 C4 H4A . . 125.8 ?
N5 C4 H4A . . 125.8 ?
C6 C5 N5 . . 106.5(2) ?
C6 C5 H5A . . 126.8 ?
N5 C5 H5A . . 126.8 ?
C5 C6 N4 . . 106.8(2) ?
C5 C6 H6A . . 126.6 ?
N4 C6 H6A . . 126.6 ?
C3 Co1 C3 5_665 . 180.00(4) ?
C3 Co1 C1 5_665 . 89.95(7) ?
C3 Co1 C1 . . 90.05(7) ?
C3 Co1 C1 5_665 5_665 90.05(7) ?
C3 Co1 C1 . 5_665 89.95(7) ?
C1 Co1 C1 . 5_665 180.00(9) ?
C3 Co1 C2 5_665 . 88.44(7) ?
C3 Co1 C2 . . 91.56(7) ?
C1 Co1 C2 . . 88.41(7) ?
C1 Co1 C2 5_665 . 91.59(7) ?
C3 Co1 C2 5_665 5_665 91.56(7) ?
C3 Co1 C2 . 5_665 88.44(7) ?
C1 Co1 C2 . 5_665 91.59(7) ?
C1 Co1 C2 5_665 5_665 88.41(7) ?
C2 Co1 C2 . 5_665 180.00(8) ?
O1 Li1 O1 . 2_655 99.58(18) y
O1 Li1 N1 . 2_655 108.59(6) y
O1 Li1 N1 2_655 2_655 108.57(7) n
O1 Li1 N1 . . 108.57(7) y
O1 Li1 N1 2_655 . 108.59(6) n
N1 Li1 N1 2_655 . 120.9(2) y
O1 Li1 H1B . . 21.7(3) ?
O1 Li1 H1B 2_655 . 83.7(4) ?
N1 Li1 H1B 2_655 . 128.2(4) ?
N1 Li1 H1B . . 100.1(6) ?
C1 N1 Li1 . . 170.84(15) ?
C4 N4 C6 . . 109.08(18) ?
C4 N4 H4B . . 125.5 ?
C6 N4 H4B . . 125.4 ?
C4 N5 C5 . . 109.23(18) ?
C4 N5 H5B . . 125.4 ?
C5 N5 H5B . . 125.4 ?
Li1 O1 H1A . . 121.1(16) ?
Li1 O1 H1B . . 96.3(16) ?
H1A O1 H1B . . 112.1(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.145(2) ?
C1 Co1 . 1.8963(16) y
C2 N2 . 1.145(2) ?
C2 Co1 . 1.8964(16) y
C3 N3 . 1.151(2) ?
C3 Co1 . 1.8913(18) y
C4 N4 . 1.295(3) ?
C4 N5 . 1.302(3) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.333(3) ?
C5 N5 . 1.347(3) ?
C5 H5A . 0.9300 ?
C6 N4 . 1.350(3) ?
C6 H6A . 0.9300 ?
Co1 C3 5_665 1.8913(18) n
Co1 C1 5_665 1.8963(16) n
Co1 C2 5_665 1.8964(16) n
Li1 O1 . 1.962(3) y
Li1 O1 2_655 1.962(3) y
Li1 N1 2_655 2.011(2) n
Li1 N1 . 2.011(2) n
Li1 H1B . 2.21(2) ?
N4 H4B . 0.8599 ?
N5 H5B . 0.8600 ?
O1 H1A . 0.818(9) ?
O1 H1B . 0.822(9) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N4 H4B O1 4 0.86 2.12 2.874(2) 146
N5 H5B N3 5_665 0.86 2.13 2.959(3) 162
O1 H1A N3 3_445 0.818(9) 2.052(11) 2.859(2) 169(2)
O1 H1B N2 1_545 0.822(9) 2.012(11) 2.817(2) 166(2)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N5 C5 C6 N4 . . -0.3(3)
N3 C3 Co1 C3 . 5_665 16E1(10)
N3 C3 Co1 C1 . . 106(4)
N3 C3 Co1 C1 . 5_665 -74(4)
N3 C3 Co1 C2 . . -166(4)
N3 C3 Co1 C2 . 5_665 14(4)
N1 C1 Co1 C3 . 5_665 -83(3)
N1 C1 Co1 C3 . . 97(3)
N1 C1 Co1 C1 . 5_665 -16E1(10)
N1 C1 Co1 C2 . . 6(3)
N1 C1 Co1 C2 . 5_665 -17E1(10)
N2 C2 Co1 C3 . 5_665 34(5)
N2 C2 Co1 C3 . . -146(5)
N2 C2 Co1 C1 . . -56(5)
N2 C2 Co1 C1 . 5_665 124(5)
N2 C2 Co1 C2 . 5_665 19(4)
Co1 C1 N1 Li1 . . 47(4)
O1 Li1 N1 C1 . . 68.2(11)
O1 Li1 N1 C1 2_655 . 175.6(10)
N1 Li1 N1 C1 2_655 . -58.1(10)
N5 C4 N4 C6 . . -0.8(3)
C5 C6 N4 C4 . . 0.7(3)
N4 C4 N5 C5 . . 0.6(3)
C6 C5 N5 C4 . . -0.2(3)
