#------------------------------------------------------------------------------
#$Date: 2017-11-04 01:59:23 +0200 (Sat, 04 Nov 2017) $
#$Revision: 202554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/42/4514262.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_4514262
loop_
_publ_author_name
'Wang, Shuang'
'Belmabkhout, Youssef'
'Cairns, Amy J.'
'Li, Guanghua'
'Huo, Qisheng'
'Liu, Yunling'
'Eddaoudi, Mohamed'
_publ_section_title
;
 Tuning Gas Adsorption Properties of Zeolite-like Supramolecular
 Assemblies with gis Topology via Functionalization of Isoreticular
 Metal-Organic Squares.
;
_journal_issue                   39
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              33521
_journal_page_last               33527
_journal_paper_doi               10.1021/acsami.7b06010
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C36 H102 Co4 N16 O41'
_chemical_formula_sum            'C36 H102 Co4 N16 O41'
_chemical_formula_weight         1651.06
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_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            4
_cell_length_a                   18.631(3)
_cell_length_b                   18.631(3)
_cell_length_c                   21.582(4)
_cell_measurement_reflns_used    2414
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.62
_cell_volume                     7491(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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 9.00cm
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0896
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26018
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.8318
_exptl_absorpt_correction_T_min  0.8157
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0638
_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)+(0.1149P)²+19.2055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.2512
_reflns_number_gt                1194
_reflns_number_total             2414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b06010_si_002.cif
_cod_data_source_block           ZSA-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     -I4bd2
_cod_original_sg_symbol_H-M      I4(1)/amd
_cod_database_code               4514262
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'
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
Co1 Co 0.33720(4) 0.41280(4) 0.1250 0.0403(4) Uani 1 2 d S A .
O1 O 0.34165(18) 0.41737(19) 0.03673(16) 0.0448(8) Uani 1 1 d . . .
O2 O 0.4157(2) 0.4062(2) -0.04291(16) 0.0570(10) Uani 1 1 d . . .
O1W O 0.3992(11) 0.6196(12) 0.2367(10) 0.081(5) Uani 0.25 1 d PU . .
O2W O 0.5000 0.305(5) -0.117(4) 0.11(2) Uani 0.13 2 d SPU . .
O3W O 0.343(2) 0.701(3) 0.1182(19) 0.086(12) Uani 0.13 1 d PU . .
O4W O 0.334(3) 0.7500 0.284(3) 0.087(15) Uani 0.13 2 d SPU . .
O5W O 0.5000 0.337(2) -0.1392(14) 0.075(8) Uani 0.25 2 d SPU . .
O6W O 0.5000 0.567(4) 0.329(3) 0.090(15) Uani 0.13 2 d SPU . .
O7W O 0.321(4) 0.7500 0.241(3) 0.096(17) Uani 0.13 2 d SPU . .
O8W O 0.5000 0.623(5) 0.338(4) 0.056(18) Uani 0.06 2 d SPU . .
O9W O 0.5000 0.606(4) 0.154(3) 0.104(18) Uani 0.13 2 d SPU . .
O10W O 0.572(4) 0.292(4) 0.379(3) 0.056(14) Uani 0.06 1 d PU . .
O11W O 0.5000 0.732(6) 0.396(4) 0.08(3) Uani 0.06 2 d SPU . .
N1 N 0.4408(2) 0.4143(2) 0.12026(16) 0.0373(9) Uani 1 1 d . . .
N2 N 0.3333(3) 0.5173(2) 0.1311(2) 0.0534(12) Uani 1 1 d . . .
C1 C 0.4633(3) 0.4104(3) 0.0595(2) 0.0366(10) Uani 1 1 d . . .
C2 C 0.5000 0.4162(4) 0.1553(3) 0.0427(16) Uani 1 2 d S . .
C3 C 0.4049(3) 0.4111(3) 0.0125(2) 0.0415(11) Uani 1 1 d . . .
C4 C 0.5000 0.4219(6) 0.2244(4) 0.066(3) Uani 1 2 d S . .
H4A H 0.5486 0.4225 0.2392 0.080 Uiso 0.50 1 calc P . .
H4B H 0.4752 0.3814 0.2417 0.080 Uiso 0.50 1 calc P . .
H4C H 0.4762 0.4654 0.2365 0.080 Uiso 0.50 1 calc P . .
C5 C 0.2553(15) 0.5375(14) 0.1432(13) 0.078(7) Uani 0.45 1 d P A 1
C5' C 0.2601(11) 0.5444(11) 0.1108(10) 0.076(6) Uani 0.55 1 d P A 2
C6 C 0.2489(12) 0.6172(12) 0.1324(10) 0.113(6) Uani 0.50 1 d PU . .
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'
Co Co 0.3494 0.9721 '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 Co1 O1 179.9(3) 16_554 .
O1 Co1 N1 95.62(15) 16_554 .
O1 Co1 N1 84.44(15) . .
O1 Co1 N1 84.44(15) 16_554 16_554
O1 Co1 N1 95.62(15) . 16_554
N1 Co1 N1 91.8(2) . 16_554
O1 Co1 N2 88.53(17) 16_554 .
O1 Co1 N2 91.40(17) . .
N1 Co1 N2 91.54(18) . .
N1 Co1 N2 172.50(17) 16_554 .
O1 Co1 N2 91.40(17) 16_554 16_554
O1 Co1 N2 88.53(17) . 16_554
N1 Co1 N2 172.50(17) . 16_554
N1 Co1 N2 91.54(18) 16_554 16_554
N2 Co1 N2 86.0(3) . 16_554
C3 O1 Co1 116.0(3) . .
O5W O2W O10W 62(8) . 7_545
O5W O2W O10W 62(8) . 20_656
O10W O2W O10W 125(10) 7_545 20_656
O2W O5W O10W 66(5) . 7_545
O2W O5W O10W 66(5) . 20_656
O10W O5W O10W 132(10) 7_545 20_656
O2W O5W O9W 159(9) . 17_665
O10W O5W O9W 113(5) 7_545 17_665
O10W O5W O9W 113(5) 20_656 17_665
O5W O9W O10W 29(3) 17_665 4_564
O5W O9W O10W 29(3) 17_665 23_675
O10W O9W O10W 57(6) 4_564 23_675
O5W O10W O2W 52(8) 27_565 27_565
O5W O10W O10W 24(5) 27_565 29
O2W O10W O10W 28(8) 27_565 29
O5W O10W O9W 39(4) 27_565 3_645
O2W O10W O9W 88(9) 27_565 3_645
O10W O10W O9W 61(3) 29 3_645
O11W O11W O11W 71(6) 10_564 28_656
O11W O11W O11W 71(6) 10_564 19_576
O11W O11W O11W 38(10) 28_656 19_576
C2 N1 C1 106.8(4) . .
C2 N1 Co1 142.6(3) . .
C1 N1 Co1 110.7(3) . .
C5' N2 C5 27.2(8) . .
C5' N2 Co1 110.2(9) . .
C5 N2 Co1 107.0(11) . .
C1 C1 N1 107.7(3) 22_655 .
C1 C1 C3 137.0(3) 22_655 .
N1 C1 C3 115.2(4) . .
N1 C2 N1 111.1(6) . 22_655
N1 C2 C4 124.4(3) . .
N1 C2 C4 124.4(3) 22_655 .
O2 C3 O1 123.7(5) . .
O2 C3 C1 123.3(5) . .
O1 C3 C1 113.0(4) . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C5 C5 C6 116(2) 16_554 .
C5 C5 N2 108.3(16) 16_554 .
C6 C5 N2 107(2) . .
C6 C5' N2 110.3(18) . .
C6 C5' C5' 112.9(15) . 16_554
N2 C5' C5' 104.7(9) . 16_554
C5' C6 C5 27.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.909(4) 16_554
Co1 O1 1.909(4) .
Co1 N1 1.933(4) .
Co1 N1 1.933(4) 16_554
Co1 N2 1.953(5) .
Co1 N2 1.953(5) 16_554
O1 C3 1.294(6) .
O2 C3 1.216(6) .
O2W O5W 0.76(9) .
O2W O10W 0.88(8) 7_545
O2W O10W 0.88(8) 20_656
O3W O3W 1.81(10) 29_565
O4W O7W 0.96(8) .
O5W O10W 0.86(7) 7_545
O5W O10W 0.86(7) 20_656
O5W O9W 1.10(7) 17_665
O6W O8W 1.06(10) .
O9W O5W 1.10(7) 17_665
O9W O10W 1.63(10) 4_564
O9W O10W 1.63(10) 23_675
O10W O5W 0.86(7) 27_565
O10W O2W 0.88(8) 27_565
O10W O10W 1.56(15) 29
O10W O9W 1.63(10) 3_645
O11W O11W 0.7(2) 10_564
O11W O11W 1.01(15) 28_656
O11W O11W 1.01(15) 19_576
N1 C2 1.338(5) .
N1 C1 1.378(5) .
N2 C5' 1.52(2) .
N2 C5 1.52(3) .
C1 C1 1.369(10) 22_655
C1 C3 1.488(7) .
C2 N1 1.338(5) 22_655
C2 C4 1.495(10) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C5 1.37(6) 16_554
C5 C6 1.51(4) .
C5' C6 1.45(3) .
C5' C5' 1.56(4) 16_554
