#------------------------------------------------------------------------------
#$Date: 2016-03-05 09:25:16 +0100 (Sat 05 de Mar de 2016) $
#$Revision: 177695 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/84/7118425.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_7118425
loop_
_publ_author_name
'Bai, Linyi'
'Tu, Binbin'
'Qi, Yi'
'Gao, Qiang'
'Liu, Dong'
'Liu, Zhizhou'
'Zhao, Lingzhi'
'Li, Qiaowei'
'Zhao, Yanli'
_publ_section_title
;
 Enhanced performance in gas adsorption and Li ion batteries by docking
 Li(+) in a crown ether-based metal-organic framework.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3003
_journal_page_last               3006
_journal_paper_doi               10.1039/c5cc09935h
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C24 O25 Zn4'
_chemical_formula_weight         949.72
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-02 deposited with the CCDC.
2016-01-12 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                   18.2657(8)
_cell_length_b                   18.2657(8)
_cell_length_c                   22.3708(15)
_cell_measurement_reflns_used    516
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.59
_cell_volume                     6463.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1160
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15406
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_platon_squeeze_details
;
;
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0802
_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)+(0.0320P)²+36.4392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                952
_reflns_number_total             1811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc09935h2.cif
_cod_data_source_block           zn-mof-crown
_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.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118425.cif.
;
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7118425
_audit_block_doi                 10.5517/cc1k1tq4
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
Zn1 Zn 0.3333 0.6667 0.07962(10) 0.0558(7) Uani 0.50 6 d SP
Zn2 Zn 0.44924(8) 0.72462(4) 0.13770(6) 0.0563(5) Uani 0.50 2 d SP
O1 O 0.3333 0.6667 0.1667 0.0311(17) Uani 1 12 d S
O3 O 0.4312(3) 0.8625(6) 0.1295(5) 0.087(3) Uani 0.50 2 d SP
O2 O 0.4713(4) 0.8220(4) 0.0889(3) 0.088(2) Uani 0.50 1 d P
O4 O 0.3910(3) 0.7820(6) 0.0492(4) 0.088(3) Uani 0.50 2 d SP
C2 C 0.4640(5) 0.9280(10) 0.0385(5) 0.095(3) Uani 1 2 d S
C1 C 0.4259(2) 0.8518(5) 0.0736(4) 0.086(2) Uani 1 2 d S
C3 C 0.5373(13) 0.9925(15) 0.0469(10) 0.153(8) Uani 0.50 1 d P
C4 C 0.505(2) 0.9337(13) -0.0010(16) 0.192(14) Uani 0.50 1 d P
O5 O 0.5891(19) 0.9972(14) 0.093(2) 0.53(2) Uani 0.50 1 d P
O6 O 0.5211(19) 0.888(2) -0.0270(11) 0.54(3) Uani 0.50 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 O4 110.4(3) . 2_665
O1 Zn1 O4 110.4(3) . .
O4 Zn1 O4 108.5(3) 2_665 .
O1 Zn1 O4 110.4(3) . 3_565
O4 Zn1 O4 108.5(3) 2_665 3_565
O4 Zn1 O4 108.5(3) . 3_565
O1 Zn1 Zn2 54.68(6) . 2_665
O4 Zn1 Zn2 79.6(2) 2_665 2_665
O4 Zn1 Zn2 79.6(2) . 2_665
O4 Zn1 Zn2 165.1(3) 3_565 2_665
O1 Zn1 Zn2 54.68(6) . .
O4 Zn1 Zn2 165.1(3) 2_665 .
O4 Zn1 Zn2 79.6(2) . .
O4 Zn1 Zn2 79.6(2) 3_565 .
Zn2 Zn1 Zn2 89.92(9) 2_665 .
O1 Zn1 Zn2 54.68(6) . 3_565
O4 Zn1 Zn2 79.6(2) 2_665 3_565
O4 Zn1 Zn2 165.1(3) . 3_565
O4 Zn1 Zn2 79.6(2) 3_565 3_565
Zn2 Zn1 Zn2 89.92(9) 2_665 3_565
Zn2 Zn1 Zn2 89.92(9) . 3_565
O1 Zn2 O3 111.0(3) . 26_455
O1 Zn2 O2 110.8(2) . 24_565
O3 Zn2 O2 108.0(3) 26_455 24_565
O1 Zn2 O2 110.8(2) . .
O3 Zn2 O2 108.0(3) 26_455 .
O2 Zn2 O2 108.0(5) 24_565 .
O1 Zn2 Zn2 54.74(2) . 26_455
O3 Zn2 Zn2 80.0(2) 26_455 26_455
O2 Zn2 Zn2 79.9(2) 24_565 26_455
O2 Zn2 Zn2 165.6(2) . 26_455
O1 Zn2 Zn2 54.74(2) . 27
O3 Zn2 Zn2 80.0(2) 26_455 27
O2 Zn2 Zn2 165.6(2) 24_565 27
O2 Zn2 Zn2 79.9(2) . 27
Zn2 Zn2 Zn2 90.01(9) 26_455 27
O1 Zn2 Zn1 54.79(6) . .
O3 Zn2 Zn1 165.8(3) 26_455 .
O2 Zn2 Zn1 79.8(2) 24_565 .
O2 Zn2 Zn1 79.8(2) . .
Zn2 Zn2 Zn1 90.04(5) 26_455 .
Zn2 Zn2 Zn1 90.04(5) 27 .
Zn2 O1 Zn2 180.0 26_455 2_665
Zn2 O1 Zn2 70.53(4) 26_455 3_565
Zn2 O1 Zn2 109.48(4) 2_665 3_565
Zn2 O1 Zn2 70.53(4) 26_455 .
Zn2 O1 Zn2 109.48(4) 2_665 .
Zn2 O1 Zn2 109.48(4) 3_565 .
Zn2 O1 Zn2 109.48(4) 26_455 27
Zn2 O1 Zn2 70.52(4) 2_665 27
Zn2 O1 Zn2 180.0 3_565 27
Zn2 O1 Zn2 70.53(4) . 27
Zn2 O1 Zn2 109.48(4) 26_455 25_565
Zn2 O1 Zn2 70.52(4) 2_665 25_565
Zn2 O1 Zn2 70.53(4) 3_565 25_565
Zn2 O1 Zn2 180.0 . 25_565
Zn2 O1 Zn2 109.47(4) 27 25_565
Zn2 O1 Zn1 109.47(4) 26_455 .
Zn2 O1 Zn1 70.53(4) 2_665 .
Zn2 O1 Zn1 70.53(4) 3_565 .
Zn2 O1 Zn1 70.53(4) . .
Zn2 O1 Zn1 109.47(4) 27 .
Zn2 O1 Zn1 109.47(4) 25_565 .
Zn2 O1 Zn1 70.53(4) 26_455 25_565
Zn2 O1 Zn1 109.46(4) 2_665 25_565
Zn2 O1 Zn1 109.47(4) 3_565 25_565
Zn2 O1 Zn1 109.47(4) . 25_565
Zn2 O1 Zn1 70.53(4) 27 25_565
Zn2 O1 Zn1 70.53(4) 25_565 25_565
Zn1 O1 Zn1 180.0 . 25_565
C1 O3 O2 51.0(4) . 23
C1 O3 O2 51.0(4) . .
O2 O3 O2 89.6(8) 23 .
C1 O3 Zn2 131.9(7) . 27
O2 O3 Zn2 100.1(4) 23 27
O2 O3 Zn2 100.1(4) . 27
C1 O2 O4 50.9(6) . .
C1 O2 O3 51.8(6) . .
O4 O2 O3 89.9(6) . .
C1 O2 Zn2 132.3(5) . .
O4 O2 Zn2 100.1(5) . .
O3 O2 Zn2 100.0(5) . .
C1 O4 O2 51.7(4) . 23
C1 O4 O2 51.7(4) . .
O2 O4 O2 90.5(8) 23 .
C1 O4 Zn1 133.2(7) . .
O2 O4 Zn1 100.5(5) 23 .
O2 O4 Zn1 100.5(5) . .
C4 C2 C4 77(3) 23 .
C4 C2 C3 71.9(18) 23 23
C4 C2 C3 114.5(16) . 23
C4 C2 C3 114.5(16) 23 .
C4 C2 C3 71.9(18) . .
C3 C2 C3 72(3) 23 .
C4 C2 C1 119.5(17) 23 .
C4 C2 C1 119.5(17) . .
C3 C2 C1 126.0(10) 23 .
C3 C2 C1 126.0(10) . .
O4 C1 O2 77.5(6) . 23
O4 C1 O2 77.5(6) . .
O2 C1 O2 124.2(8) 23 .
O4 C1 O3 124.0(8) . .
O2 C1 O3 77.2(6) 23 .
O2 C1 O3 77.2(6) . .
O4 C1 C2 120.6(11) . .
O2 C1 C2 117.8(4) 23 .
O2 C1 C2 117.8(4) . .
O3 C1 C2 115.5(11) . .
C2 C3 O5 122.5(18) . .
C2 C3 C4 49.2(16) . .
O5 C3 C4 129(3) . .
C2 C3 C3 54.1(14) . 23
O5 C3 C3 131(2) . 23
C4 C3 C3 88.1(16) . 23
C2 C3 C4 118.9(15) . 5_675
O5 C3 C4 118(2) . 5_675
C4 C3 C4 89.6(16) . 5_675
C3 C3 C4 88.2(15) 23 5_675
C2 C3 C4 30.5(11) . 23
O5 C3 C4 153(2) . 23
C4 C3 C4 44(2) . 23
C3 C3 C4 44.4(11) 23 23
C4 C3 C4 88.5(10) 5_675 23
C2 C4 O6 136(3) . .
C2 C4 C4 51.7(17) . 23
O6 C4 C4 127(3) . 23
C2 C4 C3 58.9(18) . .
O6 C4 C3 140(4) . .
C4 C4 C3 91.9(16) 23 .
C2 C4 C3 126.4(17) . 5_675
O6 C4 C3 96(3) . 5_675
C4 C4 C3 91.8(15) 23 5_675
C3 C4 C3 90.3(18) . 5_675
C2 C4 C3 35.0(11) . 23
O6 C4 C3 169(3) . 23
C4 C4 C3 44.4(11) 23 23
C3 C4 C3 47.6(19) . 23
C3 C4 C3 91.5(10) 5_675 23
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.947(2) .
Zn1 O4 1.948(9) 2_665
Zn1 O4 1.948(9) .
Zn1 O4 1.948(9) 3_565
Zn1 Zn2 2.2471(19) 2_665
Zn1 Zn2 2.247(2) .
Zn1 Zn2 2.247(2) 3_565
Zn2 O1 1.9446(13) .
Zn2 O3 1.946(9) 26_455
Zn2 O2 1.950(6) 24_565
Zn2 O2 1.950(6) .
Zn2 Zn2 2.2453(19) 26_455
Zn2 Zn2 2.2454(19) 27
O1 Zn2 1.9446(13) 26_455
O1 Zn2 1.9446(13) 2_665
O1 Zn2 1.9446(13) 3_565
O1 Zn2 1.9447(13) 27
O1 Zn2 1.9447(13) 25_565
O1 Zn1 1.947(2) 25_565
O3 C1 1.261(12) .
O3 O2 1.564(10) 23
O3 O2 1.564(10) .
O3 Zn2 1.946(9) 27
O2 C1 1.246(7) .
O2 O4 1.551(10) .
O4 C1 1.232(11) .
O4 O2 1.551(10) 23
C2 C4 1.13(3) 23
C2 C4 1.13(3) .
C2 C3 1.28(2) 23
C2 C3 1.28(2) .
C2 C1 1.438(13) .
C1 O2 1.246(7) 23
C3 O5 1.38(5) .
C3 C4 1.42(3) .
C3 C3 1.50(5) 23
C3 C4 1.56(3) 5_675
C3 C4 2.03(2) 23
C4 O6 1.16(5) .
C4 C4 1.40(6) 23
C4 C3 1.56(3) 5_675
C4 C3 2.03(2) 23
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 -0.022 -0.015 -0.001 3964 494 ' '
