#------------------------------------------------------------------------------
#$Date: 2017-03-02 17:12:34 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/39/7113990.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_7113990
loop_
_publ_author_name
'Nakeun Ko'
'Kyungkyou Noh'
'Siyoung Sung'
'Hye Jeong Park'
'Sang Youn Park'
'Jaheon Kim'
_publ_section_title
;
 Connection of zinc paddle-wheels in a pto-type metal-organic framework
 with 2-methylimidazolate and subsequent incorporation of charged organic
 guests
;
_journal_name_full               Chem.Commun.
_journal_page_first              6785
_journal_paper_doi               10.1039/C4CC01501K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C63 H43.5 N4.5 O12 Zn3'
_chemical_formula_weight         1251.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.7517(3)
_cell_length_b                   26.7517(3)
_cell_length_c                   26.7517(3)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      23.952
_cell_measurement_theta_min      2.408
_cell_volume                     19144.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0908
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            80284
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.7984
_exptl_absorpt_correction_T_min  0.7815
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    0.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0536
_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)+(0.0888P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                2328
_reflns_number_total             4235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01501k2.cif
_cod_data_source_block           znmof14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_space_group_it_number' data item was removed -- it should
have been renamed to '_space_group_IT_number' as specified in the
replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst',
but the replacement data item was already present in the data block
and had the same value as the '_symmetry_space_group_it_number' data
item.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_formula_sum        'C63 H43.50 N4.50 O12 Zn3'
_cod_database_code               7113990
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.11438(2) 0.5000 0.0000 0.03135(19) Uani 1 4 d S
Zn2 Zn 0.22909(2) 0.5000 0.0000 0.0443(2) Uani 1 4 d S
O1 O 0.13049(9) 0.44542(7) 0.05258(7) 0.0547(6) Uani 1 1 d .
O2 O 0.2097(2) 0.43610(18) 0.0341(2) 0.0664(13) Uani 0.50 1 d PD
O2' O 0.21296(19) 0.4624(2) 0.06394(19) 0.0662(13) Uani 0.50 1 d PD
C1 C 0.17240(16) 0.42968(17) 0.06284(17) 0.0842(14) Uani 1 1 d D
C2 C 0.17637(16) 0.38354(18) 0.09349(16) 0.0908(15) Uani 1 1 d .
C3 C 0.13566(15) 0.35748(15) 0.11060(14) 0.0790(12) Uani 1 1 d .
H3 H 0.1029 0.3690 0.1034 0.095 Uiso 1 1 calc R
C4 C 0.14239(17) 0.31398(16) 0.13859(17) 0.0959(16) Uani 1 1 d .
H4 H 0.1141 0.2972 0.1519 0.115 Uiso 1 1 calc R
C5 C 0.18958(18) 0.2949(2) 0.1472(2) 0.119(2) Uani 1 1 d .
C6 C 0.23064(18) 0.3212(2) 0.1296(2) 0.141(3) Uani 1 1 d .
H6 H 0.2634 0.3089 0.1356 0.169 Uiso 1 1 calc R
C7 C 0.22422(18) 0.3655(2) 0.1033(2) 0.140(3) Uani 1 1 d .
H7 H 0.2526 0.3836 0.0920 0.168 Uiso 1 1 calc R
C8 C 0.19824(18) 0.2493(2) 0.1776(2) 0.130(3) Uani 1 1 d .
C9 C 0.2377(2) 0.2176(2) 0.16770(19) 0.139(3) Uani 1 1 d .
H9 H 0.2575 0.2234 0.1388 0.167 Uiso 1 1 calc R
N1I N 0.3047(3) 0.5000 0.0000 0.142(4) Uani 1 4 d SD
C1I C 0.3367(4) 0.4655(7) 0.0128(9) 0.33(2) Uani 0.50 1 d PD
H1I H 0.3271(15) 0.4310(5) 0.015(2) 0.390 Uiso 0.50 1 d PD
C2I C 0.3201(7) 0.4111(9) 0.0069(9) 0.31(3) Uani 0.25 1 d PDU
H2I1 H 0.3210 0.4007 -0.0281 0.369 Uiso 0.25 1 d P
H2I2 H 0.2860 0.4065 0.0201 0.369 Uiso 0.25 1 d P
H2I3 H 0.3427 0.3885 0.0264 0.369 Uiso 0.25 1 d P
C3I C 0.3793(3) 0.4770(5) 0.0315(5) 0.166(7) Uani 0.25 1 d PD
H3I H 0.4049 0.4551 0.0427 0.199 Uiso 0.50 1 calc PR
N2I N 0.3793(3) 0.4770(5) 0.0315(5) 0.166(7) Uani 0.25 1 d P
N3I N 0.0406(2) 0.51349(17) 0.0000 0.0378(15) Uani 0.50 2 d SPDU
C4I C 0.0000 0.5675(7) 0.0000 0.146(13) Uani 0.50 4 d SPU
H4IA H -0.0338 0.5826 0.0000 0.175 Uiso 0.25 2 d SP
H4IB H 0.0169 0.5826 0.0293 0.175 Uiso 0.13 1 d P
C5I C 0.0000 0.4879(4) 0.0000 0.042(4) Uani 0.50 4 d SPDU
C6I C -0.0242(3) 0.4369(4) 0.0000 0.110(6) Uani 0.50 2 d SPDU
H6I H -0.0450 0.4081 0.0000 0.132 Uiso 0.50 2 calc SPR
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'
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
N3I Zn1 N3I 20.7(3) 27_565 .
N3I Zn1 O1 109.34(12) 27_565 27_565
N3I Zn1 O1 94.47(12) . 27_565
N3I Zn1 O1 109.34(12) 27_565 4_565
N3I Zn1 O1 94.47(12) . 4_565
O1 Zn1 O1 85.47(11) 27_565 4_565
N3I Zn1 O1 94.47(12) 27_565 .
N3I Zn1 O1 109.34(12) . .
O1 Zn1 O1 89.57(12) 27_565 .
O1 Zn1 O1 156.00(14) 4_565 .
N3I Zn1 O1 94.47(12) 27_565 26
N3I Zn1 O1 109.34(12) . 26
O1 Zn1 O1 156.00(14) 27_565 26
O1 Zn1 O1 89.57(12) 4_565 26
O1 Zn1 O1 85.47(11) . 26
N3I Zn1 Zn2 169.64(13) 27_565 .
N3I Zn1 Zn2 169.64(13) . .
O1 Zn1 Zn2 78.00(7) 27_565 .
O1 Zn1 Zn2 78.00(7) 4_565 .
O1 Zn1 Zn2 78.00(7) . .
O1 Zn1 Zn2 78.00(7) 26 .
O2 Zn2 O2 54.0(4) 27_565 4_565
O2 Zn2 O2 116.9(3) 27_565 .
O2 Zn2 O2 149.9(3) 4_565 .
O2 Zn2 O2 149.9(3) 27_565 26
O2 Zn2 O2 116.9(3) 4_565 26
O2 Zn2 O2 54.0(4) . 26
O2 Zn2 N1I 105.03(16) 27_565 .
O2 Zn2 N1I 105.03(16) 4_565 .
O2 Zn2 N1I 105.03(16) . .
O2 Zn2 N1I 105.03(16) 26 .
O2 Zn2 O2' 30.68(19) 27_565 27_565
O2 Zn2 O2' 84.5(3) 4_565 27_565
O2 Zn2 O2' 89.1(3) . 27_565
O2 Zn2 O2' 138.6(2) 26 27_565
N1I Zn2 O2' 102.27(14) . 27_565
O2 Zn2 O2' 84.5(3) 27_565 4_565
O2 Zn2 O2' 30.68(19) 4_565 4_565
O2 Zn2 O2' 138.6(2) . 4_565
O2 Zn2 O2' 89.1(3) 26 4_565
N1I Zn2 O2' 102.27(14) . 4_565
O2' Zn2 O2' 114.7(3) 27_565 4_565
O2 Zn2 O2' 89.1(3) 27_565 .
O2 Zn2 O2' 138.6(2) 4_565 .
O2 Zn2 O2' 30.68(19) . .
O2 Zn2 O2' 84.5(3) 26 .
N1I Zn2 O2' 102.27(14) . .
O2' Zn2 O2' 59.4(4) 27_565 .
O2' Zn2 O2' 155.5(3) 4_565 .
O2 Zn2 O2' 138.6(2) 27_565 26
O2 Zn2 O2' 89.1(3) 4_565 26
O2 Zn2 O2' 84.5(3) . 26
O2 Zn2 O2' 30.68(19) 26 26
N1I Zn2 O2' 102.27(14) . 26
O2' Zn2 O2' 155.5(3) 27_565 26
O2' Zn2 O2' 59.4(4) 4_565 26
O2' Zn2 O2' 114.7(3) . 26
O2 Zn2 Zn1 74.97(16) 27_565 .
O2 Zn2 Zn1 74.97(16) 4_565 .
O2 Zn2 Zn1 74.97(16) . .
O2 Zn2 Zn1 74.97(16) 26 .
N1I Zn2 Zn1 180.0 . .
O2' Zn2 Zn1 77.73(14) 27_565 .
O2' Zn2 Zn1 77.73(14) 4_565 .
O2' Zn2 Zn1 77.73(14) . .
O2' Zn2 Zn1 77.73(14) 26 .
C1 O1 Zn1 125.6(2) . .
O2' O2 C1 72.6(5) . .
O2' O2 Zn2 76.0(4) . .
C1 O2 Zn2 126.4(4) . .
O2 O2' C1 60.5(4) . .
O2 O2' Zn2 73.3(4) . .
C1 O2' Zn2 117.3(3) . .
O1 C1 O2 122.3(4) . .
O1 C1 O2' 120.0(4) . .
O2 C1 O2' 47.0(3) . .
O1 C1 C2 118.2(4) . .
O2 C1 C2 113.0(4) . .
O2' C1 C2 117.0(4) . .
C3 C2 C7 119.3(4) . .
C3 C2 C1 123.4(4) . .
C7 C2 C1 117.3(4) . .
C2 C3 C4 120.0(4) . .
C5 C4 C3 121.0(4) . .
C4 C5 C6 118.6(4) . .
C4 C5 C8 122.6(4) . .
C6 C5 C8 118.7(4) . .
C7 C6 C5 120.5(4) . .
C6 C7 C2 120.4(5) . .
C9 C8 C9 117.5(4) 5 .
C9 C8 C5 121.2(3) 5 .
C9 C8 C5 121.4(3) . .
C8 C9 C8 122.4(4) 9 .
C1I N1I C1I 30(2) 27_565 4_565
C1I N1I C1I 90.0(17) 27_565 .
C1I N1I C1I 97.9(14) 4_565 .
C1I N1I C1I 97.9(14) 27_565 26
C1I N1I C1I 90.0(17) 4_565 26
C1I N1I C1I 30(2) . 26
C1I N1I Zn2 131.1(7) 27_565 .
C1I N1I Zn2 131.1(7) 4_565 .
C1I N1I Zn2 131.1(7) . .
C1I N1I Zn2 131.1(7) 26 .
C3I C1I N1I 121.1(16) . .
C3I C1I C2I 121.8(15) . .
N1I C1I C2I 117.1(13) . .
C3I C1I C2I 126.1(14) . 26
N1I C1I C2I 111.9(17) . 26
C2I C1I C2I 13.2(16) . 26
C3I C1I C1I 76.1(10) . 27_565
N1I C1I C1I 45.0(8) . 27_565
C2I C1I C1I 162.1(9) . 27_565
C2I C1I C1I 154.7(12) 26 27_565
C3I C1I C3I 37.1(10) . 27_565
N1I C1I C3I 84.0(11) . 27_565
C2I C1I C3I 158.8(14) . 27_565
C2I C1I C3I 160.7(11) 26 27_565
C1I C1I C3I 39.0(6) 27_565 27_565
C3I C1I C1I 84.8(11) . 4_565
N1I C1I C1I 41.1(7) . 4_565
C2I C1I C1I 149(2) . 4_565
C2I C1I C1I 137(3) 26 4_565
C1I C1I C1I 20.3(14) 27_565 4_565
C3I C1I C1I 50.1(8) 27_565 4_565
C3I C3I C1I 103.9(10) 27_565 .
C3I C3I C1I 39.0(6) 27_565 27_565
C1I C3I C1I 64.9(12) . 27_565
C5I N3I C6I 104.0(7) . 25_565
C5I N3I Zn1 137.4(5) . .
C6I N3I Zn1 118.6(5) 25_565 .
N3I C5I C4I 122.3(5) . 25_565
C6I C6I N3I 108.2(4) 3 25_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3I 2.007(6) 27_565
Zn1 N3I 2.007(6) .
Zn1 O1 2.0728(19) 27_565
Zn1 O1 2.0728(19) 4_565
Zn1 O1 2.0728(19) .
Zn1 O1 2.0728(19) 26
Zn1 Zn2 3.0688(8) .
Zn2 O2 2.006(5) 27_565
Zn2 O2 2.006(5) 4_565
Zn2 O2 2.006(5) .
Zn2 O2 2.006(5) 26
Zn2 N1I 2.023(8) .
Zn2 O2' 2.031(5) 27_565
Zn2 O2' 2.031(5) 4_565
Zn2 O2' 2.031(5) .
Zn2 O2' 2.031(5) 26
O1 C1 1.229(5) .
O2 O2' 1.068(7) .
O2 C1 1.271(6) .
O2' C1 1.394(7) .
C1 C2 1.486(5) .
C2 C3 1.372(6) .
C2 C7 1.393(6) .
C3 C4 1.395(5) .
C4 C5 1.381(6) .
C5 C6 1.387(7) .
C5 C8 1.483(5) .
C6 C7 1.387(6) .
C8 C9 1.382(5) 5
C8 C9 1.381(5) .
C9 C8 1.382(5) 9
N1I C1I 1.305(16) 27_565
N1I C1I 1.305(16) 4_565
N1I C1I 1.305(16) .
N1I C1I 1.305(16) 26
C1I C3I 1.282(19) .
C1I C2I 1.53(2) .
C1I C2I 1.61(2) 26
C1I C1I 1.85(4) 27_565
C1I C3I 1.98(2) 27_565
C1I C1I 1.97(4) 4_565
C3I C3I 1.23(3) 27_565
C3I C1I 1.98(2) 27_565
N3I C5I 1.284(8) .
N3I C6I 1.397(10) 25_565
C4I C5I 1.480(17) 25_565
C5I C4I 1.480(17) 25_565
C6I C6I 1.296(16) 3
C6I N3I 1.397(10) 25_565
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 0.000 0.000 0.000 4785 1504 ' '
2 0.500 0.500 0.500 4785 1504 ' '
