#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:25:00 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180504 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/73/7217393.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_7217393
loop_
_publ_author_name
'Zou, Ji-Yong'
'Shi, Wei'
'Zhang, Jing-Ya'
'He, Yan-Fei'
'Gao, Hong-Ling'
'Cui, Jian-Zhong'
'Cheng, Peng'
_publ_section_title
;
 Alkaline cation directed structural diversity of cubic-cage-based
 cobalt(ii) metal--organic frameworks: from pcu to bct net
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              7133
_journal_paper_doi               10.1039/C4CE00597J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C48 H12 Co9 Li3 N36 O54'
_chemical_formula_weight         2508.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.5405(9)
_cell_length_b                   17.5405(9)
_cell_length_c                   76.087(3)
_cell_measurement_reflns_used    4373
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2145
_cell_measurement_theta_min      2.4523
_cell_volume                     20273.3(17)
_computing_cell_refinement       CRYSALISPRO
_computing_data_collection       CRYSALISPRO
_computing_data_reduction        CRYSALISPRO
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            24619
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CRYSALISPRO
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7416
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.557
_refine_diff_density_min         -1.687
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0620
_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)+(0.0934P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                2281
_reflns_number_total             3948
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216232
_cod_data_source_file            c4ce00597j2.cif
_cod_data_source_block           p110324i
_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/current/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/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        20273.4(16)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7217393
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'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'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'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'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-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'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-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'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0288(3) 0.8613(4) 0.57880(6) 0.0384(12) Uani 1 1 d U . .
C2 C 0.9703(3) 0.8274(3) 0.56273(6) 0.0329(11) Uani 1 1 d . . .
C3 C 0.9327(3) 0.7543(3) 0.55271(6) 0.0405(12) Uani 1 1 d . . .
C4 C 0.9244(4) 0.6647(4) 0.55183(7) 0.0493(14) Uani 1 1 d . . .
C5 C 0.6589(5) 0.6341(5) 0.53292(9) 0.080(2) Uani 1 1 d . . .
C6 C 0.6827(3) 0.6944(3) 0.51668(7) 0.0507(14) Uani 1 1 d . . .
C7 C 0.6469(4) 0.7330(3) 0.50681(8) 0.0531(15) Uani 1 1 d . A .
C8 C 0.5696(5) 0.7433(5) 0.50656(11) 0.084(2) Uani 1 1 d . . .
Co1 Co 1.0000 1.0000 0.568599(13) 0.0309(3) Uani 1 3 d SU . .
Co2 Co 0.82740(5) 0.66880(5) 0.522798(8) 0.0462(3) Uani 1 1 d U . .
Co3 Co 0.0000 0.0000 0.5000 0.0527(5) Uani 1 6 d S . .
Li1 Li 1.0365(10) 0.7031(10) 0.5833 0.076(5) Uani 1 2 d S . .
N1 N 0.9479(2) 0.8830(3) 0.55575(5) 0.0334(9) Uani 1 1 d U . .
N2 N 0.8947(3) 0.8461(3) 0.54197(5) 0.0466(11) Uani 1 1 d . . .
N3 N 0.8865(2) 0.7679(3) 0.53990(5) 0.0407(10) Uani 1 1 d . . .
N4 N 0.7613(2) 0.7161(3) 0.50950(6) 0.0447(10) Uani 1 1 d U . .
N5 N 0.7761(3) 0.7663(3) 0.49545(6) 0.0529(13) Uani 1 1 d U A .
N6 N 0.7081(3) 0.7774(3) 0.49362(5) 0.0549(12) Uani 1 1 d U . .
O1 O 1.0477(2) 0.9377(2) 0.58336(4) 0.0422(9) Uani 1 1 d U . .
O2 O 1.0505(3) 0.8139(3) 0.58693(4) 0.0598(11) Uani 1 1 d . . .
O3 O 0.9620(3) 0.6421(3) 0.56327(5) 0.0724(12) Uani 1 1 d . . .
O4 O 0.8781(2) 0.6164(2) 0.53922(4) 0.0492(9) Uani 1 1 d . . .
O5 O 0.7167(3) 0.6150(2) 0.53717(5) 0.0591(10) Uani 1 1 d . . .
O6 O 0.5871(3) 0.6076(4) 0.54031(7) 0.116(2) Uani 1 1 d . . .
O7A O 0.5221(12) 0.7243(12) 0.5204(3) 0.096(7) Uani 0.74(4) 1 d P A 1
O7B O 0.4917(10) 0.6831(18) 0.5119(3) 0.048(7) Uani 0.26(4) 1 d P A 2
O8 O 0.5644(2) 0.7872(3) 0.49313(6) 0.0672(12) Uani 1 1 d . A .
O9 O 0.11005(19) 0.04998(18) 0.48448(4) 0.0327(8) Uani 1 1 d . . .
H9A H 0.1087 0.0852 0.4765 0.049 Uiso 1 1 d R . .
H9B H 0.1579 0.0800 0.4907 0.049 Uiso 1 1 d R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 124.9(5) . .
O2 C1 C2 120.9(5) . .
O1 C1 C2 114.0(4) . .
N1 C2 C3 106.8(4) . .
N1 C2 C1 115.1(4) . .
C3 C2 C1 138.2(4) . .
C2 C3 N3 106.8(4) . .
C2 C3 C4 139.8(5) . .
N3 C3 C4 113.3(5) . .
O4 C4 O3 124.6(5) . .
O4 C4 C3 115.3(5) . .
O3 C4 C3 120.1(5) . .
O6 C5 O5 125.9(7) . .
O6 C5 C6 119.8(7) . .
O5 C5 C6 114.3(6) . .
N4 C6 C7 107.3(5) . .
N4 C6 C5 113.9(6) . .
C7 C6 C5 138.7(6) . .
C6 C7 N6 105.0(5) . .
C6 C7 C8 139.6(6) . .
N6 C7 C8 115.4(6) . .
O7A C8 O7B 41.6(6) . .
O7A C8 O8 124.6(8) . .
O7B C8 O8 111.4(10) . .
O7A C8 C7 118.9(10) . .
O7B C8 C7 124.1(12) . .
O8 C8 C7 115.2(6) . .
O1 Co1 O1 92.00(14) 3_675 2_765
O1 Co1 O1 92.00(14) 3_675 .
O1 Co1 O1 92.00(13) 2_765 .
O1 Co1 N1 171.52(14) 3_675 2_765
O1 Co1 N1 79.63(15) 2_765 2_765
O1 Co1 N1 89.71(13) . 2_765
O1 Co1 N1 79.64(15) 3_675 3_675
O1 Co1 N1 89.71(13) 2_765 3_675
O1 Co1 N1 171.52(14) . 3_675
N1 Co1 N1 98.77(13) 2_765 3_675
O1 Co1 N1 89.71(13) 3_675 .
O1 Co1 N1 171.52(14) 2_765 .
O1 Co1 N1 79.64(15) . .
N1 Co1 N1 98.77(13) 2_765 .
N1 Co1 N1 98.77(13) 3_675 .
N3 Co2 O8 173.20(16) . 21_656
N3 Co2 O4 80.59(15) . .
O8 Co2 O4 92.91(16) 21_656 .
N3 Co2 N4 97.18(16) . .
O8 Co2 N4 89.55(16) 21_656 .
O4 Co2 N4 170.38(16) . .
N3 Co2 O5 90.78(15) . .
O8 Co2 O5 91.17(17) 21_656 .
O4 Co2 O5 89.53(17) . .
N4 Co2 O5 81.11(18) . .
N3 Co2 N6 96.86(17) . 21_656
O8 Co2 N6 81.14(18) 21_656 21_656
O4 Co2 N6 90.81(15) . 21_656
N4 Co2 N6 98.76(17) . 21_656
O5 Co2 N6 172.30(17) . 21_656
O9 Co3 O9 90.10(12) 21_556 20_556
O9 Co3 O9 90.10(12) 21_556 19_556
O9 Co3 O9 90.10(12) 20_556 19_556
O9 Co3 O9 89.90(12) 21_556 .
O9 Co3 O9 89.90(12) 20_556 .
O9 Co3 O9 179.993(2) 19_556 .
O9 Co3 O9 179.993(1) 21_556 3
O9 Co3 O9 89.90(12) 20_556 3
O9 Co3 O9 89.90(12) 19_556 3
O9 Co3 O9 90.09(12) . 3
O9 Co3 O9 89.90(12) 21_556 2
O9 Co3 O9 179.993(2) 20_556 2
O9 Co3 O9 89.90(12) 19_556 2
O9 Co3 O9 90.09(12) . 2
O9 Co3 O9 90.09(12) 3 2
O2 Li1 O2 107.6(9) 18_545 .
O2 Li1 O3 109.17(16) 18_545 .
O2 Li1 O3 113.15(16) . .
O2 Li1 O3 113.16(16) 18_545 18_545
O2 Li1 O3 109.19(16) . 18_545
O3 Li1 O3 104.7(9) . 18_545
C2 N1 N2 110.4(4) . .
C2 N1 Co1 113.6(3) . .
N2 N1 Co1 136.0(3) . .
N3 N2 N1 106.6(4) . .
N2 N3 C3 109.4(4) . .
N2 N3 Co2 136.4(3) . .
C3 N3 Co2 114.1(3) . .
N5 N4 C6 110.3(4) . .
N5 N4 Co2 136.1(3) . .
C6 N4 Co2 113.6(4) . .
N6 N5 N4 107.2(4) . .
N5 N6 C7 110.2(5) . .
N5 N6 Co2 137.7(4) . 20_566
C7 N6 Co2 112.1(4) . 20_566
C1 O1 Co1 117.7(3) . .
C1 O2 Li1 134.9(4) . .
C4 O3 Li1 132.6(4) . .
C4 O4 Co2 116.5(3) . .
C5 O5 Co2 117.0(4) . .
C8 O8 Co2 115.9(4) . 20_566
Co3 O9 H9A 110.5 . .
Co3 O9 H9B 111.1 . .
H9A O9 H9B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.239(5) .
C1 O1 1.258(6) .
C1 C2 1.514(6) .
C2 N1 1.333(5) .
C2 C3 1.347(7) .
C3 N3 1.362(6) .
C3 C4 1.504(7) .
C4 O4 1.269(6) .
C4 O3 1.269(6) .
C5 O6 1.238(8) .
C5 O5 1.257(8) .
C5 C6 1.542(9) .
C6 N4 1.349(6) .
C6 C7 1.358(8) .
C7 N6 1.390(6) .
C7 C8 1.453(9) .
C8 O7A 1.281(11) .
C8 O7B 1.306(17) .
C8 O8 1.310(8) .
Co1 O1 2.016(3) 3_675
Co1 O1 2.016(3) 2_765
Co1 O1 2.016(3) .
Co1 N1 2.031(4) 2_765
Co1 N1 2.031(4) 3_675
Co1 N1 2.031(4) .
Co2 N3 1.997(4) .
Co2 O8 1.996(4) 21_656
Co2 O4 2.004(3) .
Co2 N4 2.004(4) .
Co2 O5 2.006(4) .
Co2 N6 2.016(5) 21_656
Co3 O9 2.048(3) 21_556
Co3 O9 2.048(3) 20_556
Co3 O9 2.048(3) 19_556
Co3 O9 2.049(3) .
Co3 O9 2.049(3) 3
Co3 O9 2.049(3) 2
Li1 O2 1.853(11) 18_545
Li1 O2 1.853(11) .
Li1 O3 1.945(12) .
Li1 O3 1.945(12) 18_545
N1 N2 1.336(5) .
N2 N3 1.316(6) .
N4 N5 1.325(6) .
N5 N6 1.309(6) .
N6 Co2 2.016(5) 20_566
O8 Co2 1.996(4) 20_566
O9 H9A 0.8744 .
O9 H9B 0.8744 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.495 0.002 9895 2467 ' '
