#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/19/7221991.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_7221991
loop_
_publ_author_name
'Zhong, Ruiqin'
'Liu, Jia'
'Huang, Xing'
'Yu, Xiaofeng'
'Sun, Changyu'
'Chen, Guangjin'
'Zou, Ruqiang'
_publ_section_title
;
 Experimental and theoretical investigation of a stable zinc-based
 metal--organic framework for CO2removal from syngas
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8221
_journal_paper_doi               10.1039/C5CE01320H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C162 H98 O58 Zn9'
_chemical_formula_weight         3560.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           213
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-30 deposited with the CCDC.
2015-09-03 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                   26.01190(10)
_cell_length_b                   26.01190(10)
_cell_length_c                   26.01190(10)
_cell_measurement_reflns_used    2121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.44
_cell_volume                     17600.14(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,                       
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)                          
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,                       
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)                          
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,                       
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)                          
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11834
_diffrn_reflns_theta_full        67.09
_diffrn_reflns_theta_max         67.09
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7216
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1492P)²+18.1337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.2652
_reflns_number_gt                3454
_reflns_number_total             5163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01320h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7221991.cif.'
_cod_original_sg_symbol_H-M      P4(1)32
_cod_database_code               7221991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
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
Zn1 Zn 0.45548(4) 0.54749(4) 0.54579(4) 0.0264(3) Uani 1 1 d .
Zn2 Zn 0.12428(4) 0.37428(4) 0.1250 0.0253(4) Uani 1 2 d S
C1 C 0.3707(4) 0.6015(4) 0.5086(3) 0.033(2) Uani 1 1 d .
C2 C 0.3305(4) 0.6154(4) 0.4700(4) 0.037(2) Uani 1 1 d .
C3 C 0.3177(6) 0.5826(6) 0.4293(5) 0.084(5) Uani 1 1 d .
C4 C 0.2774(7) 0.5957(7) 0.3964(6) 0.116(8) Uani 1 1 d .
H4 H 0.2687 0.5731 0.3701 0.139 Uiso 1 1 calc R
C5 C 0.2502(5) 0.6402(4) 0.4013(4) 0.050(3) Uani 1 1 d .
C6 C 0.2630(4) 0.6720(4) 0.4423(4) 0.047(3) Uani 1 1 d .
H6 H 0.2450 0.7025 0.4472 0.057 Uiso 1 1 calc R
C7 C 0.3018(4) 0.6594(4) 0.4759(4) 0.036(2) Uani 1 1 d .
C8 C 0.2061(4) 0.6540(4) 0.3674(4) 0.050(3) Uani 1 1 d .
C9 C 0.1945(4) 0.6213(5) 0.3257(4) 0.050(3) Uani 1 1 d .
H9 H 0.2151 0.5927 0.3192 0.060 Uiso 1 1 calc R
C10 C 0.1518(4) 0.6317(4) 0.2938(5) 0.052(3) Uani 1 1 d .
C11 C 0.1210(5) 0.6736(4) 0.3055(4) 0.050(3) Uani 1 1 d .
H11 H 0.0922 0.6801 0.2853 0.061 Uiso 1 1 calc R
C12 C 0.1319(4) 0.7057(5) 0.3460(4) 0.047(3) Uani 1 1 d .
C13 C 0.1751(4) 0.6951(4) 0.3764(5) 0.048(3) Uani 1 1 d .
H13 H 0.1829 0.7169 0.4036 0.058 Uiso 1 1 calc R
C14 C 0.1388(4) 0.5962(4) 0.2505(5) 0.050(3) Uani 1 1 d .
C15 C 0.1749(4) 0.5603(4) 0.2332(5) 0.054(3) Uani 1 1 d .
H15 H 0.2072 0.5591 0.2484 0.065 Uiso 1 1 calc R
C16 C 0.1631(4) 0.5267(4) 0.1939(4) 0.045(3) Uani 1 1 d .
C17 C 0.1144(4) 0.5275(4) 0.1702(4) 0.037(2) Uani 1 1 d .
C18 C 0.0783(4) 0.5626(4) 0.1883(4) 0.050(3) Uani 1 1 d .
C19 C 0.0907(5) 0.5965(4) 0.2282(4) 0.052(3) Uani 1 1 d .
H19 H 0.0661 0.6197 0.2398 0.063 Uiso 1 1 calc R
C20 C 0.1005(3) 0.4902(3) 0.1289(4) 0.0321(19) Uani 1 1 d .
C21 C 0.0971(4) 0.7485(4) 0.3599(4) 0.043(3) Uani 1 1 d .
C22 C 0.0605(4) 0.7663(4) 0.3238(4) 0.041(2) Uani 1 1 d .
H22 H 0.0594 0.7519 0.2911 0.049 Uiso 1 1 calc R
C23 C 0.0265(4) 0.8047(4) 0.3365(4) 0.035(2) Uani 1 1 d .
C24 C 0.0272(3) 0.8268(4) 0.3853(4) 0.033(2) Uani 1 1 d .
C25 C 0.0633(4) 0.8098(4) 0.4209(4) 0.045(3) Uani 1 1 d .
C26 C 0.0971(4) 0.7712(4) 0.4090(4) 0.052(3) Uani 1 1 d .
H26 H 0.1204 0.7598 0.4337 0.062 Uiso 1 1 calc R
C27 C -0.0098(3) 0.8683(3) 0.3998(3) 0.0273(18) Uani 1 1 d .
O1 O 0.5032(2) 0.5032(2) 0.5032(2) 0.0241(19) Uani 1 3 d S
O2 O 0.3967(2) 0.5602(3) 0.5002(3) 0.0371(15) Uani 1 1 d .
O3 O 0.3781(3) 0.6302(2) 0.5454(2) 0.0355(13) Uani 1 1 d .
O4 O 0.1317(2) 0.4543(2) 0.1209(3) 0.0369(14) Uani 1 1 d .
O5 O 0.0615(2) 0.4982(3) 0.1026(3) 0.0378(15) Uani 1 1 d .
O6 O -0.0459(2) 0.8785(3) 0.3688(2) 0.0369(14) Uani 1 1 d .
O7 O -0.0018(2) 0.8930(2) 0.4401(2) 0.0335(14) Uani 1 1 d .
O8 O 0.3510(7) 0.5472(7) 0.4143(7) 0.050(4) Uiso 0.40 1 d P
H8 H 0.3508 0.5232 0.4347 0.075 Uiso 0.40 1 calc PR
O8' O 0.3142(9) 0.6950(8) 0.5086(8) 0.103(6) Uani 0.60 1 d P
H8' H 0.2979 0.6909 0.5353 0.154 Uiso 0.60 1 calc PR
O9 O 0.1996(3) 0.4917(4) 0.1820(4) 0.059(3) Uani 0.90 1 d P
H9A H 0.1868 0.4688 0.1644 0.088 Uiso 0.90 1 calc PR
O9' O 0.037(3) 0.561(3) 0.181(3) 0.050(18) Uiso 0.10 1 d P
O10 O -0.0076(3) 0.8178(4) 0.2992(3) 0.041(2) Uani 0.80 1 d P
H10 H -0.0334 0.8301 0.3124 0.062 Uiso 0.80 1 calc PR
O10' O 0.0625(15) 0.8268(15) 0.4688(15) 0.050(9) Uiso 0.20 1 d P
H10' H 0.0431 0.8088 0.4860 0.075 Uiso 0.20 1 calc PR
O1W O 0.3050(9) 0.3050(9) 0.3050(9) 0.209(16) Uani 1 3 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O7 Zn1 O5 118.3(3) 4_566 2_565
O7 Zn1 O2 115.2(3) 4_566 .
O5 Zn1 O2 112.6(3) 2_565 .
O7 Zn1 O1 101.9(3) 4_566 .
O5 Zn1 O1 102.0(2) 2_565 .
O2 Zn1 O1 104.1(3) . .
O6 Zn2 O6 96.5(4) 3_545 15_454
O6 Zn2 O3 82.4(2) 3_545 14
O6 Zn2 O3 93.0(3) 15_454 14
O6 Zn2 O3 93.0(3) 3_545 2_564
O6 Zn2 O3 82.4(2) 15_454 2_564
O3 Zn2 O3 173.1(4) 14 2_564
O6 Zn2 O4 168.8(3) 3_545 13_455
O6 Zn2 O4 92.4(3) 15_454 13_455
O3 Zn2 O4 90.4(2) 14 13_455
O3 Zn2 O4 94.9(3) 2_564 13_455
O6 Zn2 O4 92.4(3) 3_545 .
O6 Zn2 O4 168.8(3) 15_454 .
O3 Zn2 O4 94.9(3) 14 .
O3 Zn2 O4 90.4(2) 2_564 .
O4 Zn2 O4 79.6(3) 13_455 .
O3 C1 O2 123.9(9) . .
O3 C1 C2 119.0(9) . .
O2 C1 C2 117.1(8) . .
C7 C2 C3 117.4(9) . .
C7 C2 C1 120.5(8) . .
C3 C2 C1 121.9(9) . .
O8 C3 C4 118.8(13) . .
O8 C3 C2 119.4(14) . .
C4 C3 C2 119.6(10) . .
C5 C4 C3 122.7(12) . .
C4 C5 C6 116.9(10) . .
C4 C5 C8 123.3(10) . .
C6 C5 C8 119.7(9) . .
C7 C6 C5 121.4(10) . .
O8' C7 C6 115.4(13) . .
O8' C7 C2 122.1(13) . .
C6 C7 C2 121.8(9) . .
C13 C8 C9 118.7(10) . .
C13 C8 C5 123.0(10) . .
C9 C8 C5 118.2(9) . .
C8 C9 C10 120.2(10) . .
C11 C10 C9 118.5(9) . .
C11 C10 C14 121.3(9) . .
C9 C10 C14 120.1(9) . .
C12 C11 C10 121.8(10) . .
C11 C12 C13 118.5(10) . .
C11 C12 C21 121.3(9) . .
C13 C12 C21 120.0(9) . .
C8 C13 C12 122.3(10) . .
C19 C14 C15 118.6(9) . .
C19 C14 C10 121.2(10) . .
C15 C14 C10 120.1(10) . .
C16 C15 C14 120.8(10) . .
O9 C16 C15 116.1(9) . .
O9 C16 C17 122.7(9) . .
C15 C16 C17 121.1(9) . .
C18 C17 C16 117.8(9) . .
C18 C17 C20 120.5(9) . .
C16 C17 C20 121.6(9) . .
O9' C18 C17 126(4) . .
O9' C18 C19 112(4) . .
C17 C18 C19 120.7(10) . .
C14 C19 C18 121.1(10) . .
O5 C20 O4 124.3(9) . .
O5 C20 C17 119.1(8) . .
O4 C20 C17 116.5(8) . .
C26 C21 C22 117.7(9) . .
C26 C21 C12 122.5(9) . .
C22 C21 C12 119.7(9) . .
C23 C22 C21 120.7(9) . .
O10 C23 C22 115.4(9) . .
O10 C23 C24 123.8(9) . .
C22 C23 C24 120.7(9) . .
C25 C24 C23 118.9(9) . .
C25 C24 C27 119.7(8) . .
C23 C24 C27 121.3(8) . .
O10' C25 C26 118(2) . .
O10' C25 C24 120.5(19) . .
C26 C25 C24 121.0(9) . .
C25 C26 C21 120.8(10) . .
O7 C27 O6 123.6(8) . .
O7 C27 C24 118.5(8) . .
O6 C27 C24 117.8(8) . .
Zn1 O1 Zn1 111.9(2) 9 .
Zn1 O1 Zn1 111.9(2) 9 5
Zn1 O1 Zn1 111.9(2) . 5
C1 O2 Zn1 116.5(6) . .
C1 O3 Zn2 137.6(6) . 2_565
C20 O4 Zn2 132.3(6) . .
C20 O5 Zn1 120.1(6) . 2_564
C27 O6 Zn2 132.5(6) . 3
C27 O7 Zn1 118.3(6) . 4_466
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.941(6) 4_566
Zn1 O5 1.947(6) 2_565
Zn1 O2 1.963(6) .
Zn1 O1 2.024(3) .
Zn2 O6 2.048(6) 3_545
Zn2 O6 2.048(6) 15_454
Zn2 O3 2.075(6) 14
Zn2 O3 2.075(6) 2_564
Zn2 O4 2.093(6) 13_455
Zn2 O4 2.093(6) .
C1 O3 1.229(11) .
C1 O2 1.288(11) .
C1 C2 1.494(13) .
C2 C7 1.376(13) .
C2 C3 1.401(15) .
C3 O8 1.32(2) .
C3 C4 1.395(16) .
C4 C5 1.363(16) .
C5 C6 1.392(14) .
C5 C8 1.491(14) .
C6 C7 1.373(14) .
C7 O8' 1.30(2) .
C8 C13 1.358(14) .
C8 C9 1.412(14) .
C9 C10 1.413(14) .
C10 C11 1.386(15) .
C10 C14 1.495(14) .
C11 C12 1.375(14) .
C12 C13 1.401(14) .
C12 C21 1.480(14) .
C14 C19 1.379(15) .
C14 C15 1.398(15) .
C15 C16 1.380(14) .
C16 O9 1.353(13) .
C16 C17 1.409(14) .
C17 C18 1.391(15) .
C17 C20 1.492(13) .
C18 O9' 1.08(8) .
C18 C19 1.399(15) .
C20 O5 1.239(11) .
C20 O4 1.254(10) .
C21 C26 1.406(15) .
C21 C22 1.417(14) .
C22 C23 1.374(14) .
C23 O10 1.358(12) .
C23 C24 1.393(13) .
C24 C25 1.393(13) .
C24 C27 1.495(12) .
C25 O10' 1.32(4) .
C25 C26 1.371(14) .
C27 O7 1.246(10) .
C27 O6 1.266(10) .
O1 Zn1 2.024(3) 9
O1 Zn1 2.024(3) 5
O3 Zn2 2.075(6) 2_565
O5 Zn1 1.947(6) 2_564
O6 Zn2 2.048(6) 3
O7 Zn1 1.941(6) 4_466
