#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:00:32 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236376 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/66/7236642.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_7236642
loop_
_publ_author_name
'Li, Jiantang'
'Dai, Cong'
'Cao, Yu'
'Sun, Xiaodong'
'Li, Guanghua'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Lewis basic site (LBS)-functionalized zeolite-like supramolecular
 assemblies (ZSAs) with high CO2 uptake performance and highly selective
 CO2/CH4 separation
;
_journal_issue                   40
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              21429
_journal_paper_doi               10.1039/C7TA06003C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C44 H86 Co4 N16 O25'
_chemical_formula_sum            'C44 H86 Co4 N16 O25'
_chemical_formula_weight         1475.01
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_symmetry_cell_setting           tetragonal
_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
_audit_update_record
;
2016-10-20 deposited with the CCDC.
2017-09-19 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                   19.597(4)
_cell_length_b                   19.597(4)
_cell_length_c                   20.713(5)
_cell_measurement_reflns_used    1884
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.43
_cell_volume                     7955(3)
_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      296(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24932
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.6487
_exptl_absorpt_correction_T_min  0.5310
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1884
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0667
_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)+(0.1605P)²+25.7257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2439
_reflns_number_gt                1410
_reflns_number_total             1884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ta06003c2.cif
_cod_data_source_block           sad_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      I4(1)/amd
_cod_database_code               7236642
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 0.15502(3) 0.59498(3) 0.1250 0.0329(4) Uani 1 2 d S B .
O1 O 0.16443(16) 0.60073(15) 0.21603(17) 0.0376(8) Uani 1 1 d . . .
O2 O 0.17125(18) 0.67201(17) 0.29862(14) 0.0455(9) Uani 1 1 d . . .
N1 N 0.15664(17) 0.6941(2) 0.12893(16) 0.0343(9) Uani 1 1 d . . .
N2 N 0.15901(19) 0.4970(2) 0.1350(2) 0.0457(11) Uani 1 1 d D . .
C1 C 0.1526(3) 0.7500 0.0920(3) 0.0373(15) Uani 1 2 d S . .
C2 C 0.1628(2) 0.7151(2) 0.1916(2) 0.0320(9) Uani 1 1 d . . .
C3 C 0.1670(2) 0.6613(2) 0.2403(2) 0.0338(10) Uani 1 1 d . . .
C4 C 0.1440(5) 0.7500 0.0203(4) 0.062(2) Uani 1 2 d S . .
C5 C 0.0852(15) 0.7500 -0.0037(16) 0.134(5) Uani 0.50 2 d SPU A 1
H5A H 0.0602 0.7902 0.0099 0.160 Uiso 0.25 1 calc PR A 1
H5B H 0.0602 0.7098 0.0099 0.160 Uiso 0.25 1 calc PR A 1
C6 C 0.0946(16) 0.7500 -0.0770(16) 0.134(5) Uani 0.50 2 d SPU A 1
C5' C 0.2046(16) 0.7500 -0.0190(15) 0.134(5) Uani 0.50 2 d SPU A 2
H5'1 H 0.2319 0.7099 -0.0096 0.160 Uiso 0.25 1 calc PR A 2
H5'2 H 0.2319 0.7901 -0.0096 0.160 Uiso 0.25 1 calc PR A 2
C6' C 0.1835(18) 0.7500 -0.0915(16) 0.134(5) Uani 0.50 2 d SPU A 2
C7 C 0.2257(9) 0.4742(17) 0.1078(9) 0.071(4) Uani 0.50 1 d PDU B 1
H7 H 0.2280 0.4758 0.0605 0.085 Uiso 0.50 1 calc PR B 1
C7' C 0.2297(9) 0.4723(17) 0.1334(9) 0.071(4) Uani 0.50 1 d PDU B 2
H7' H 0.2365 0.4795 0.1798 0.085 Uiso 0.50 1 calc PR B 2
C8 C 0.2429(10) 0.4023(6) 0.1375(10) 0.103(6) Uani 0.50 1 d P . .
O1W O 0.1526(10) 0.7500 0.4117(10) 0.114(6) Uani 0.50 2 d SPU . .
O2W O 0.3178(16) 0.2500 0.2333(14) 0.089(7) Uani 0.25 2 d SPU . .
O3W O 0.1073(9) 0.3886(9) 0.2435(9) 0.163(6) Uani 0.50 1 d PU . .
O4W O 0.360(2) 0.2500 0.098(2) 0.128(12) Uani 0.25 2 d SPU . .
O5W O 0.1073(18) 0.7500 0.3998(17) 0.101(9) Uani 0.25 2 d SPU . .
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 176.93(18) 16_554 .
O1 Co1 N2 87.03(15) 16_554 16_554
O1 Co1 N2 90.73(16) . 16_554
O1 Co1 N2 90.73(16) 16_554 .
O1 Co1 N2 87.03(15) . .
N2 Co1 N2 86.1(2) 16_554 .
O1 Co1 N1 98.03(14) 16_554 .
O1 Co1 N1 84.12(13) . .
N2 Co1 N1 91.64(15) 16_554 .
N2 Co1 N1 170.82(16) . .
O1 Co1 N1 84.12(13) 16_554 16_554
O1 Co1 N1 98.03(14) . 16_554
N2 Co1 N1 170.82(16) 16_554 16_554
N2 Co1 N1 91.64(15) . 16_554
N1 Co1 N1 92.0(2) . 16_554
C3 O1 Co1 116.4(3) . .
C1 N1 C2 107.5(4) . .
C1 N1 Co1 142.5(3) . .
C2 N1 Co1 110.0(3) . .
C7' N2 C7 20.9(12) . .
C7' N2 Co1 111.3(13) . .
C7 N2 Co1 107.0(13) . .
N1 C1 N1 109.9(5) 29_565 .
N1 C1 C4 125.0(3) 29_565 .
N1 C1 C4 125.0(3) . .
N1 C2 C2 107.6(2) . 29_565
N1 C2 C3 116.3(4) . .
C2 C2 C3 136.2(2) 29_565 .
O2 C3 O1 122.8(4) . .
O2 C3 C2 124.0(4) . .
O1 C3 C2 113.2(4) . .
C5 C4 C5' 122(2) . .
C5 C4 C1 119.8(17) . .
C5' C4 C1 117.9(14) . .
C4 C5 C6 106(2) . .
C4 C5 H5A 110.4 . .
C6 C5 H5A 110.4 . .
C4 C5 H5B 110.4 . .
C6 C5 H5B 110.4 . .
H5A C5 H5B 108.6 . .
C4 C5' C6' 109(2) . .
C4 C5' H5'1 109.9 . .
C6' C5' H5'1 109.9 . .
C4 C5' H5'2 109.9 . .
C6' C5' H5'2 109.9 . .
H5'1 C5' H5'2 108.3 . .
N2 C7 C7 100.9(12) . 16_554
N2 C7 C8 107.9(18) . .
C7 C7 C8 104.4(13) 16_554 .
N2 C7 H7 114.1 . .
C7 C7 H7 114.1 16_554 .
C8 C7 H7 114.1 . .
C7' C7' C8 124.0(12) 16_554 .
C7' C7' N2 115.2(12) 16_554 .
C8 C7' N2 120(2) . .
C7' C7' H7' 93.3 16_554 .
C8 C7' H7' 93.3 . .
N2 C7' H7' 93.3 . .
C7' C8 C7 19.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.898(4) 16_554
Co1 O1 1.898(4) .
Co1 N2 1.933(4) 16_554
Co1 N2 1.933(4) .
Co1 N1 1.944(4) .
Co1 N1 1.944(4) 16_554
O1 C3 1.290(5) .
O2 C3 1.230(5) .
N1 C1 1.338(5) .
N1 C2 1.367(5) .
N2 C7' 1.469(15) .
N2 C7 1.493(15) .
C1 N1 1.338(5) 29_565
C1 C4 1.495(9) .
C2 C2 1.367(9) 29_565
C2 C3 1.461(6) .
C4 C5 1.25(3) .
C4 C5' 1.44(3) .
C5 C6 1.53(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5' C6' 1.56(4) .
C5' H5'1 0.9700 .
C5' H5'2 0.9700 .
C7 C7 1.56(6) 16_554
C7 C8 1.57(3) .
C7 H7 0.9800 .
C7' C7' 1.38(6) 16_554
C7' C8 1.40(3) .
C7' H7' 0.9800 .
O1W O5W 0.92(3) .
