#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:41:15 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153132 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/10/7221060.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_7221060
loop_
_publ_author_name
'Zheng, Bao-Hua'
'Hao, Xue-Na'
'An, Bo'
'Qiao, Jin-Zhong'
'Hu, Tuo-Ping'
_publ_section_title
;
 Ion template effects of 4,5-dicyanoimidazole in the assembly of a series
 of 3D bimetallic coordination networks
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6103
_journal_paper_doi               10.1039/C5CE01097G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '0.25(C240 H144 Cd24 K4 N192 O48), 1(I)'
_chemical_formula_sum            'C60 H36 Cd6 I K N48 O12'
_chemical_formula_weight         2461.77
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2014-04-19 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7166(4)
_cell_length_b                   20.7166(4)
_cell_length_c                   20.7166(4)
_cell_measurement_reflns_used    8690
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.20
_cell_volume                     8891.1(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47957
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.7043
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2622
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0170P)²+10.0122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                2256
_reflns_number_total             2622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01097g2.cif
_cod_data_source_block           test
_cod_depositor_comments
'Adding full bibliography for 7221052--7221060.cif.'
_cod_database_code               7221060
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H) groups
2. Restrained distances
 O1-H1A = O1-H1B
 0.85 with sigma of 0.01
 O2-H2A = O2-H2B
 0.85 with sigma of 0.01
 H1B-H1A
 1.387 with sigma of 0.02
 H2B-H2A
 1.387 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C1(H1)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'z, x, y'
3 'y, z, x'
4 '-y+1/2, -z, x+1/2'
5 'z+1/2, -x+1/2, -y'
6 '-y, z+1/2, -x+1/2'
7 '-z+1/2, -x, y+1/2'
8 '-z, x+1/2, -y+1/2'
9 'y+1/2, -z+1/2, -x'
10 '-x+1/2, -y, z+1/2'
11 'x+1/2, -y+1/2, -z'
12 '-x, y+1/2, -z+1/2'
13 '-x, -y, -z'
14 '-z, -x, -y'
15 '-y, -z, -x'
16 'y-1/2, z, -x-1/2'
17 '-z-1/2, x-1/2, y'
18 'y, -z-1/2, x-1/2'
19 'z-1/2, x, -y-1/2'
20 'z, -x-1/2, y-1/2'
21 '-y-1/2, z-1/2, x'
22 'x-1/2, y, -z-1/2'
23 '-x-1/2, y-1/2, z'
24 'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.898966(9) 0.059379(9) 0.225912(9) 0.02223(7) Uani 1 d 1 . . .
I1 I 1.0000 0.0000 0.0000 0.04161(14) Uani 1 d 6 S T P
N1 N 0.83508(11) 0.04349(11) 0.31489(11) 0.0275(5) Uani 1 d 1 . . .
N5 N 0.82604(11) 0.03724(11) 0.13976(11) 0.0275(5) Uani 1 d 1 . . .
O1 O 0.85589(11) 0.16210(10) 0.20547(13) 0.0414(6) Uani 1 d 1 D . .
N6 N 0.77718(11) 0.06644(11) 0.04689(11) 0.0273(5) Uani 1 d 1 . . .
C2 C 0.77140(14) 0.05093(14) 0.40121(15) 0.0310(7) Uani 1 d 1 . . .
C6 C 0.82856(14) 0.07160(14) 0.08525(13) 0.0293(7) Uani 1 d 1 . . .
H6 H 0.8638 0.0974 0.0748 0.035 Uiso 1 calc 1 R . .
C4 C 0.80417(14) 0.08584(13) 0.35522(14) 0.0281(6) Uani 1 d 1 . . .
N2 N 0.78078(11) -0.01343(11) 0.39059(11) 0.0293(6) Uani 1 d 1 . . .
C9 C 0.73797(14) 0.02493(15) 0.07966(14) 0.0309(7) Uani 1 d 1 . . .
C1 C 0.81907(14) -0.01420(14) 0.33897(14) 0.0282(7) Uani 1 d 1 . . .
H1 H 0.8338 -0.0525 0.3208 0.034 Uiso 1 calc 1 R . .
C7 C 0.76762(14) 0.00703(14) 0.13622(13) 0.0287(7) Uani 1 d 1 . . .
O2 O 0.96987(12) 0.08254(12) 0.14202(11) 0.0449(6) Uani 1 d 1 D . .
N3 N 0.80767(17) 0.20943(14) 0.34831(15) 0.0565(8) Uani 1 d 1 . . .
C10 C 0.67575(17) 0.0092(2) 0.05533(17) 0.0532(10) Uani 1 d 1 . . .
N4 N 0.70534(18) 0.10094(17) 0.49276(18) 0.0749(11) Uani 1 d 1 . . .
C5 C 0.80704(16) 0.15464(15) 0.34982(15) 0.0371(8) Uani 1 d 1 . . .
C3 C 0.73374(17) 0.07745(16) 0.45228(17) 0.0442(9) Uani 1 d 1 . . .
N7 N 0.62654(18) -0.0007(2) 0.0340(2) 0.1037(17) Uani 1 d 1 . . .
K1 K 0.5000 0.0000 0.0000 0.0363(4) Uani 1 d 6 S T P
N8 N 0.72942(18) -0.07443(18) 0.22087(16) 0.0691(10) Uani 1 d 1 . . .
C8 C 0.74583(17) -0.03769(17) 0.18339(16) 0.0421(8) Uani 1 d 1 . . .
H1A H 0.8729(14) 0.1988(9) 0.2113(18) 0.063 Uiso 1 d 1 DR . .
H1B H 0.8155(5) 0.1660(16) 0.2020(19) 0.063 Uiso 1 d 1 DR . .
H2A H 0.9817(18) 0.0581(12) 0.1116(12) 0.063 Uiso 1 d 1 DR . .
H2B H 0.9788(18) 0.1212(6) 0.1335(16) 0.063 Uiso 1 d 1 DR . .
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cd1 N5 102.03(8) . .
N1 Cd1 O1 93.20(9) . .
N1 Cd1 N6 93.69(8) . 15_656
N1 Cd1 N2 96.82(8) . 18_665
N1 Cd1 O2 174.24(8) . .
O1 Cd1 N5 78.36(8) . .
O1 Cd1 N2 88.93(8) . 18_665
N6 Cd1 N5 89.57(8) 15_656 .
N6 Cd1 O1 167.13(8) 15_656 .
N6 Cd1 N2 101.03(8) 15_656 18_665
N6 Cd1 O2 88.85(9) 15_656 .
N2 Cd1 N5 157.72(8) 18_665 .
O2 Cd1 N5 83.13(9) . .
O2 Cd1 O1 85.31(9) . .
O2 Cd1 N2 77.61(8) . 18_665
C4 N1 Cd1 131.91(18) . .
C1 N1 Cd1 124.86(18) . .
C1 N1 C4 103.2(2) . .
C6 N5 Cd1 120.38(18) . .
C6 N5 C7 103.5(2) . .
C7 N5 Cd1 133.70(18) . .
C6 N6 Cd1 124.35(19) . 14_665
C6 N6 C9 103.3(2) . .
C9 N6 Cd1 130.67(18) . 14_665
C4 C2 C3 125.6(3) . .
N2 C2 C4 109.4(2) . .
N2 C2 C3 125.0(3) . .
N6 C6 N5 115.5(3) . .
N1 C4 C2 108.4(2) . .
N1 C4 C5 124.8(3) . .
C2 C4 C5 126.8(3) . .
C2 N2 Cd1 127.37(18) . 19_646
C1 N2 Cd1 128.71(19) . 19_646
C1 N2 C2 103.0(2) . .
N6 C9 C7 109.2(2) . .
N6 C9 C10 120.5(3) . .
C7 C9 C10 130.2(3) . .
N2 C1 N1 115.9(3) . .
N5 C7 C9 108.6(2) . .
N5 C7 C8 123.0(3) . .
C9 C7 C8 128.4(3) . .
N7 C10 C9 176.5(4) . .
N3 C5 C4 176.6(4) . .
N4 C3 C2 177.0(4) . .
C10 N7 K1 166.4(5) . .
N7 K1 N7 180.0(3) 4_554 16_656
N7 K1 N7 75.10(14) 5 4_554
N7 K1 N7 104.90(14) . 16_656
N7 K1 N7 104.90(14) 4_554 17_655
N7 K1 N7 75.10(14) 13_655 16_656
N7 K1 N7 75.10(14) . 5
N7 K1 N7 75.10(14) 13_655 17_655
N7 K1 N7 104.90(14) . 17_655
N7 K1 N7 180.00(17) 5 17_655
N7 K1 N7 104.90(14) 13_655 4_554
N7 K1 N7 75.10(14) 16_656 17_655
N7 K1 N7 104.90(14) 5 16_656
N7 K1 N7 180.0(2) 13_655 .
N7 K1 N7 75.10(14) . 4_554
N7 K1 N7 104.90(14) 13_655 5
N8 C8 C7 178.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.293(2) .
Cd1 N5 2.383(2) .
Cd1 O1 2.346(2) .
Cd1 N6 2.316(2) 15_656
Cd1 N2 2.379(2) 18_665
Cd1 O2 2.326(2) .
N1 C4 1.370(3) .
N1 C1 1.337(3) .
N5 C6 1.336(4) .
N5 C7 1.364(4) .
N6 Cd1 2.316(2) 14_665
N6 C6 1.333(3) .
N6 C9 1.364(4) .
C2 C4 1.375(4) .
C2 N2 1.365(4) .
C2 C3 1.425(4) .
C4 C5 1.431(4) .
N2 Cd1 2.379(2) 19_646
N2 C1 1.332(4) .
C9 C7 1.374(4) .
C9 C10 1.422(4) .
C7 C8 1.420(4) .
N3 C5 1.135(4) .
C10 N7 1.130(5) .
N4 C3 1.134(4) .
N7 K1 2.714(4) .
K1 N7 2.714(4) 13_655
K1 N7 2.714(4) 17_655
K1 N7 2.714(4) 5
K1 N7 2.714(4) 16_656
K1 N7 2.714(4) 4_554
N8 C8 1.139(4) .
