#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:00:32 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236376 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/66/7236640.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_7236640
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         'C36 H68 Co4 N16 O28'
_chemical_formula_sum            'C36 H68 Co4 N16 O28'
_chemical_formula_weight         1408.78
_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                   18.125(8)
_cell_length_b                   18.125(8)
_cell_length_c                   22.375(11)
_cell_measurement_reflns_used    1740
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.45
_cell_volume                     7351(6)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22744
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.5381
_exptl_absorpt_correction_T_min  0.4671
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1740
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0755
_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)+(0.1874P)²+25.4024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2691
_refine_ls_wR_factor_ref         0.2999
_reflns_number_gt                1287
_reflns_number_total             1740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ta06003c2.cif
_cod_data_source_block           sad
_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               7236640
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 0.33247(4) 0.41753(4) 0.1250 0.0492(6) Uani 1 2 d S A .
O1 O 0.3312(2) 0.4133(2) 0.2107(2) 0.0555(12) Uani 1 1 d . . .
O2 O 0.3458(3) 0.3364(2) 0.28774(17) 0.0668(13) Uani 1 1 d . . .
O3 O 0.2549(11) 0.2971(9) 0.0122(8) 0.145(5) Uani 0.50 1 d PU . .
N1 N 0.3310(2) 0.3109(3) 0.13031(19) 0.0480(12) Uani 1 1 d . . .
N2 N 0.3284(3) 0.5250(3) 0.1291(2) 0.0671(16) Uani 1 1 d D . .
C1 C 0.3267(5) 0.2500 0.0957(4) 0.0502(19) Uani 1 2 d S . .
C2 C 0.3373(3) 0.2880(3) 0.1888(2) 0.0450(13) Uani 1 1 d . . .
C3 C 0.3383(3) 0.3478(3) 0.2335(2) 0.0515(14) Uani 1 1 d . . .
C4 C 0.3171(8) 0.2500 0.0301(7) 0.109(4) Uani 1 2 d SU . .
C5 C 0.2533(10) 0.5529(14) 0.1386(10) 0.092(5) Uani 0.50 1 d PDU A 1
H5 H 0.2481 0.5383 0.1805 0.111 Uiso 0.50 1 calc PR A 1
C5' C 0.2535(10) 0.5493(14) 0.1087(9) 0.092(5) Uani 0.50 1 d PDU A 2
H5' H 0.2491 0.5425 0.0654 0.111 Uiso 0.50 1 calc PR A 2
C6 C 0.255(3) 0.6329(15) 0.1477(19) 0.093(9) Uani 0.25 1 d PDU A 1
H6A H 0.2626 0.6434 0.1893 0.139 Uiso 0.25 1 calc PR A 1
H6B H 0.2083 0.6537 0.1354 0.139 Uiso 0.25 1 calc PR A 1
H6C H 0.2937 0.6542 0.1245 0.139 Uiso 0.25 1 calc PR A 1
C6' C 0.233(2) 0.6244(17) 0.1247(17) 0.093(9) Uani 0.25 1 d PDU A 2
H6'1 H 0.1926 0.6403 0.1000 0.139 Uiso 0.25 1 calc PR A 2
H6'2 H 0.2744 0.6566 0.1187 0.139 Uiso 0.25 1 calc PR A 2
H6'3 H 0.2183 0.6259 0.1659 0.139 Uiso 0.25 1 calc PR A 2
O1W O 0.4186(9) 0.2500 0.3818(6) 0.171(5) Uani 1 2 d SU . .
O2W O 0.1221(11) 0.3481(11) 0.0248(10) 0.162(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 177.7(3) 16_554 .
O1 Co1 N1 84.16(17) 16_554 16_554
O1 Co1 N1 94.21(18) . 16_554
O1 Co1 N1 94.21(18) 16_554 .
O1 Co1 N1 84.16(17) . .
N1 Co1 N1 91.8(3) 16_554 .
O1 Co1 N2 92.1(2) 16_554 .
O1 Co1 N2 89.6(2) . .
N1 Co1 N2 91.55(19) 16_554 .
N1 Co1 N2 173.1(2) . .
O1 Co1 N2 89.6(2) 16_554 16_554
O1 Co1 N2 92.1(2) . 16_554
N1 Co1 N2 173.1(2) 16_554 16_554
N1 Co1 N2 91.55(19) . 16_554
N2 Co1 N2 85.8(3) . 16_554
C3 O1 Co1 115.4(4) . .
C4 O3 O3 54.5(7) . 29
C1 N1 C2 107.6(5) . .
C1 N1 Co1 141.4(4) . .
C2 N1 Co1 111.0(4) . .
C5 N2 C5' 26.2(11) . .
C5 N2 Co1 112.7(11) . .
C5' N2 Co1 108.2(11) . .
N1 C1 N1 109.6(7) . 29
N1 C1 C4 125.2(3) . .
N1 C1 C4 125.2(3) 29 .
N1 C2 C2 107.6(3) . 29
N1 C2 C3 115.1(5) . .
C2 C2 C3 137.3(3) 29 .
O2 C3 O1 123.3(5) . .
O2 C3 C2 122.9(6) . .
O1 C3 C2 113.8(5) . .
O3 C4 O3 71.0(15) 29 .
O3 C4 C1 111.2(12) 29 .
O3 C4 C1 111.2(12) . .
C6 C5 N2 110(2) . .
C6 C5 C5 135.2(18) . 16_554
N2 C5 C5 108.9(10) . 16_554
C6 C5 H5 97.7 . .
N2 C5 H5 97.7 . .
C5 C5 H5 97.7 16_554 .
C6' C5' N2 116(2) . .
C6' C5' C5' 108(2) . 16_554
N2 C5' C5' 103.6(12) . 16_554
C6' C5' H5' 109.9 . .
N2 C5' H5' 109.9 . .
C5' C5' H5' 109.9 16_554 .
C5' C6' H6'1 109.5 . .
C5' C6' H6'2 109.5 . .
H6'1 C6' H6'2 109.5 . .
C5' C6' H6'3 109.5 . .
H6'1 C6' H6'3 109.5 . .
H6'2 C6' H6'3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.920(5) 16_554
Co1 O1 1.920(5) .
Co1 N1 1.936(5) 16_554
Co1 N1 1.936(5) .
Co1 N2 1.952(6) .
Co1 N2 1.952(6) 16_554
O1 C3 1.297(7) .
O2 C3 1.238(7) .
O3 C4 1.47(2) .
O3 O3 1.71(3) 29
N1 C1 1.352(7) .
N1 C2 1.378(7) .
N2 C5 1.467(15) .
N2 C5' 1.498(16) .
C1 N1 1.352(7) 29
C1 C4 1.478(17) .
C2 C2 1.378(11) 29
C2 C3 1.476(8) .
C4 O3 1.47(2) 29
C5 C6 1.466(19) .
C5 C5 1.56(5) 16_554
C5 H5 0.9800 .
C5' C6' 1.457(19) .
C5' C5' 1.54(5) 16_554
C5' H5' 0.9800 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C6' H6'1 0.9600 .
C6' H6'2 0.9600 .
C6' H6'3 0.9600 .
