#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:02:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180285 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/71/7117144.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_7117144
loop_
_publ_author_name
'Fei-Yan Yi'
'Hai-Long Jiang'
'Zhong-Ming Sun'
_publ_section_title
;
 Linearly bridging CO2 in a metal-organic framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              8446
_journal_paper_doi               10.1039/C5cc01244A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C147 H182 N14 O56 Zn6'
_chemical_formula_weight         3433.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           53
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-24 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.7928(16)
_cell_length_b                   17.7591(14)
_cell_length_c                   28.543(2)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      1.25
_cell_volume                     10032.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0784
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54530
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS was used for absorption correction. wR2(int) was 0.0886 before and 0.0558 after correction. The Ratio of minimum to maximum transmission is 0.8752. The  Lambda/2 correction factor is 0.0015.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3580
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
;
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         10246
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                5105
_reflns_number_total             10246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01244a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        10033.0(14)
_cod_original_sg_symbol_H-M      Pmna
_cod_database_code               7117144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x-1/2, -y, z-1/2'
'-x, y, z'
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
Zn1 Zn 0.0000 0.33891(3) 0.539922(17) 0.05567(18) Uani 1 2 d S . .
Zn2 Zn 0.09291(2) 0.22091(2) 0.597931(12) 0.06475(16) Uani 1 1 d . . .
O1W O 0.0000 0.22965(15) 0.57196(10) 0.0589(8) Uani 1 2 d S . .
O1 O 0.0000 0.4385(2) 0.50686(14) 0.1176(17) Uani 1 2 d S . .
O2 O 0.13735(14) 0.60469(13) 0.75551(8) 0.0784(8) Uani 1 1 d . . .
O3 O 0.18202(13) 0.76344(12) 0.85557(8) 0.0762(7) Uani 1 1 d . . .
O4 O 0.16119(12) 0.83362(12) 0.74639(9) 0.0721(7) Uani 1 1 d . . .
O5 O 0.0000 0.71020(17) 0.79394(10) 0.0631(9) Uani 1 2 d S . .
O6 O 0.07122(15) 0.38417(14) 0.58764(9) 0.0914(9) Uani 1 1 d . . .
O7 O 0.10901(16) 0.30468(15) 0.64029(9) 0.0951(9) Uani 1 1 d . . .
O8 O 0.42154(14) 0.69587(14) 0.99646(7) 0.0757(7) Uani 1 1 d . . .
O9 O 0.35491(14) 0.77027(14) 1.03972(8) 0.0845(8) Uani 1 1 d . . .
O10 O 0.1934(4) 1.1176(3) 0.6161(2) 0.264(4) Uani 1 1 d . . .
O11 O 0.0954(3) 1.1322(3) 0.6382(3) 0.213(4) Uani 1 1 d . . .
C1 C 0.0000 0.5000 0.5000 0.105(3) Uani 1 4 d S . .
C2 C 0.11919(17) 0.72608(17) 0.78883(11) 0.0528(8) Uani 1 1 d . . .
C3 C 0.12014(18) 0.68121(17) 0.74440(11) 0.0580(9) Uani 1 1 d . . .
H3A H 0.0761 0.6830 0.7295 0.070 Uiso 1 1 calc R . .
H3B H 0.1531 0.7021 0.7229 0.070 Uiso 1 1 calc R . .
C4 C 0.18433(17) 0.71711(18) 0.81504(11) 0.0607(9) Uani 1 1 d . . .
H4A H 0.1905 0.6649 0.8240 0.073 Uiso 1 1 calc R . .
H4B H 0.2220 0.7318 0.7953 0.073 Uiso 1 1 calc R . .
C5 C 0.10714(18) 0.80874(18) 0.77547(12) 0.0637(9) Uani 1 1 d . . .
H5A H 0.0646 0.8135 0.7589 0.076 Uiso 1 1 calc R . .
H5B H 0.1049 0.8395 0.8035 0.076 Uiso 1 1 calc R . .
C6 C 0.06081(17) 0.70190(17) 0.81962(11) 0.0587(9) Uani 1 1 d . . .
H6A H 0.0665 0.6498 0.8290 0.070 Uiso 1 1 calc R . .
H6B H 0.0593 0.7328 0.8476 0.070 Uiso 1 1 calc R . .
C7 C 0.1288(2) 0.55167(19) 0.72136(12) 0.0709(10) Uani 1 1 d . . .
C8 C 0.09806(18) 0.5643(2) 0.67847(11) 0.0680(10) Uani 1 1 d . . .
H8A H 0.0836 0.6124 0.6703 0.082 Uiso 1 1 calc R . .
C9 C 0.08912(19) 0.5044(2) 0.64798(12) 0.0739(10) Uani 1 1 d . . .
H9A H 0.0686 0.5127 0.6191 0.089 Uiso 1 1 calc R . .
C10 C 0.1097(2) 0.4335(2) 0.65940(12) 0.0708(11) Uani 1 1 d . . .
C11 C 0.1414(2) 0.4224(2) 0.70150(14) 0.0989(15) Uani 1 1 d . . .
H11A H 0.1560 0.3742 0.7092 0.119 Uiso 1 1 calc R . .
C12 C 0.1523(2) 0.4799(2) 0.73266(14) 0.1042(16) Uani 1 1 d . . .
H12A H 0.1750 0.4713 0.7607 0.125 Uiso 1 1 calc R . .
C13 C 0.0950(2) 0.3697(2) 0.62657(14) 0.0807(12) Uani 1 1 d . . .
C14 C 0.2305(2) 0.7540(2) 0.88898(12) 0.0735(11) Uani 1 1 d . . .
C15 C 0.2856(2) 0.7075(2) 0.88580(12) 0.0801(12) Uani 1 1 d . . .
H15A H 0.2927 0.6797 0.8586 0.096 Uiso 1 1 calc R . .
C16 C 0.3306(2) 0.7017(2) 0.92240(13) 0.0891(13) Uani 1 1 d . . .
H16A H 0.3677 0.6700 0.9194 0.107 Uiso 1 1 calc R . .
C17 C 0.3219(2) 0.7415(2) 0.96329(12) 0.0759(11) Uani 1 1 d . . .
C18 C 0.2665(2) 0.7887(2) 0.96600(13) 0.0977(14) Uani 1 1 d . . .
H18A H 0.2599 0.8168 0.9931 0.117 Uiso 1 1 calc R . .
C19 C 0.2211(2) 0.7956(2) 0.93016(14) 0.0980(15) Uani 1 1 d . . .
H19A H 0.1841 0.8276 0.9331 0.118 Uiso 1 1 calc R . .
C20 C 0.3703(2) 0.7361(2) 1.00263(13) 0.0746(11) Uani 1 1 d . . .
C21 C 0.1527(2) 0.8995(2) 0.72310(15) 0.0762(11) Uani 1 1 d . . .
C22 C 0.2026(3) 0.9171(2) 0.69129(16) 0.1077(16) Uani 1 1 d . . .
H22A H 0.2387 0.8842 0.6872 0.129 Uiso 1 1 calc R . .
C23 C 0.1999(3) 0.9821(3) 0.66564(18) 0.131(2) Uani 1 1 d . . .
H23A H 0.2355 0.9939 0.6457 0.158 Uiso 1 1 calc R . .
C24 C 0.1482(4) 1.0282(3) 0.6686(2) 0.144(3) Uani 1 1 d D . .
C25 C 0.0977(3) 1.0122(3) 0.7017(3) 0.171(3) Uani 1 1 d . . .
H25A H 0.0613 1.0450 0.7047 0.205 Uiso 1 1 calc R . .
C26 C 0.1008(2) 0.9475(2) 0.7304(2) 0.1215(19) Uani 1 1 d . . .
H26A H 0.0685 0.9384 0.7533 0.146 Uiso 1 1 calc R . .
C27 C 0.1415(6) 1.1022(5) 0.6365(3) 0.151(3) Uani 1 1 d D . .
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'
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'
N N 0.0061 0.0033 '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 Zn1 O8 88.92(11) . 7_565
O1 Zn1 O8 88.92(11) . 2_564
O8 Zn1 O8 96.52(15) 7_565 2_564
O1 Zn1 O6 88.16(12) . .
O8 Zn1 O6 172.85(11) 7_565 .
O8 Zn1 O6 89.96(11) 2_564 .
O1 Zn1 O6 88.16(12) . 8
O8 Zn1 O6 89.96(11) 7_565 8
O8 Zn1 O6 172.85(11) 2_564 8
O6 Zn1 O6 83.42(16) . 8
O1 Zn1 O1W 177.15(15) . .
O8 Zn1 O1W 89.18(8) 7_565 .
O8 Zn1 O1W 89.18(8) 2_564 .
O6 Zn1 O1W 93.97(9) . .
O6 Zn1 O1W 93.97(9) 8 .
O11 Zn2 O7 104.3(2) 1_545 .
O11 Zn2 O9 123.4(3) 1_545 2_564
O7 Zn2 O9 112.29(12) . 2_564
O11 Zn2 O1W 107.8(2) 1_545 .
O7 Zn2 O1W 108.90(12) . .
O9 Zn2 O1W 99.49(11) 2_564 .
O11 Zn2 C27 22.2(3) 1_545 1_545
O7 Zn2 C27 107.48(19) . 1_545
O9 Zn2 C27 103.4(2) 2_564 1_545
O1W Zn2 C27 124.8(2) . 1_545
Zn2 O1W Zn2 135.23(15) . 8
Zn2 O1W Zn1 103.27(8) . .
Zn2 O1W Zn1 103.27(8) 8 .
C1 O1 Zn1 162.1(3) . .
C7 O2 C3 117.7(2) . .
C14 O3 C4 118.4(3) . .
C21 O4 C5 117.4(3) . .
C6 O5 C6 116.3(3) 8 .
C13 O6 Zn1 138.9(3) . .
C13 O7 Zn2 118.4(2) . .
C20 O8 Zn1 133.6(2) . 2_565
C20 O9 Zn2 128.6(3) . 2_565
C27 O11 Zn2 113.7(9) . 1_565
O1 C1 O1 180.0(4) 5_566 .
C3 C2 C4 110.8(3) . .
C3 C2 C6 110.5(3) . .
C4 C2 C6 109.7(3) . .
C3 C2 C5 107.5(2) . .
C4 C2 C5 111.1(3) . .
C6 C2 C5 107.3(3) . .
O2 C3 C2 108.6(2) . .
O2 C3 H3A 110.0 . .
C2 C3 H3A 110.0 . .
O2 C3 H3B 110.0 . .
C2 C3 H3B 110.0 . .
H3A C3 H3B 108.3 . .
O3 C4 C2 108.5(3) . .
O3 C4 H4A 110.0 . .
C2 C4 H4A 110.0 . .
O3 C4 H4B 110.0 . .
C2 C4 H4B 110.0 . .
H4A C4 H4B 108.4 . .
O4 C5 C2 108.9(3) . .
O4 C5 H5A 109.9 . .
C2 C5 H5A 109.9 . .
O4 C5 H5B 109.9 . .
C2 C5 H5B 109.9 . .
H5A C5 H5B 108.3 . .
O5 C6 C2 108.6(2) . .
O5 C6 H6A 110.0 . .
C2 C6 H6A 110.0 . .
O5 C6 H6B 110.0 . .
C2 C6 H6B 110.0 . .
H6A C6 H6B 108.4 . .
O2 C7 C8 125.0(3) . .
O2 C7 C12 115.0(3) . .
C8 C7 C12 120.0(3) . .
C7 C8 C9 119.1(3) . .
C7 C8 H8A 120.5 . .
C9 C8 H8A 120.5 . .
C10 C9 C8 121.4(3) . .
C10 C9 H9A 119.3 . .
C8 C9 H9A 119.3 . .
C9 C10 C11 118.7(3) . .
C9 C10 C13 119.4(3) . .
C11 C10 C13 121.9(4) . .
C12 C11 C10 122.3(4) . .
C12 C11 H11A 118.9 . .
C10 C11 H11A 118.9 . .
C11 C12 C7 118.5(4) . .
C11 C12 H12A 120.7 . .
C7 C12 H12A 120.7 . .
O6 C13 O7 124.0(4) . .
O6 C13 C10 118.7(4) . .
O7 C13 C10 117.3(3) . .
O3 C14 C15 126.0(3) . .
O3 C14 C19 115.4(3) . .
C15 C14 C19 118.6(3) . .
C14 C15 C16 120.7(3) . .
C14 C15 H15A 119.7 . .
C16 C15 H15A 119.7 . .
C17 C16 C15 121.6(4) . .
C17 C16 H16A 119.2 . .
C15 C16 H16A 119.2 . .
C16 C17 C18 117.3(3) . .
C16 C17 C20 122.0(4) . .
C18 C17 C20 120.7(3) . .
C19 C18 C17 122.2(3) . .
C19 C18 H18A 118.9 . .
C17 C18 H18A 118.9 . .
C18 C19 C14 119.6(4) . .
C18 C19 H19A 120.2 . .
C14 C19 H19A 120.2 . .
O8 C20 O9 126.1(3) . .
O8 C20 C17 117.1(3) . .
O9 C20 C17 116.7(4) . .
C26 C21 O4 124.3(4) . .
C26 C21 C22 120.2(4) . .
O4 C21 C22 115.4(4) . .
C23 C22 C21 121.1(5) . .
C23 C22 H22A 119.5 . .
C21 C22 H22A 119.5 . .
C24 C23 C22 121.4(6) . .
C24 C23 H23A 119.3 . .
C22 C23 H23A 119.3 . .
C23 C24 C25 118.2(5) . .
C23 C24 C27 122.5(8) . .
C25 C24 C27 119.2(8) . .
C24 C25 C26 121.5(5) . .
C24 C25 H25A 119.3 . .
C26 C25 H25A 119.3 . .
C21 C26 C25 117.3(5) . .
C21 C26 H26A 121.4 . .
C25 C26 H26A 121.4 . .
O11 C27 O10 129.8(11) . .
O11 C27 C24 117.2(10) . .
O10 C27 C24 112.8(9) . .
O11 C27 Zn2 44.1(6) . 1_565
O10 C27 Zn2 85.8(5) . 1_565
C24 C27 Zn2 161.4(7) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.005(4) .
Zn1 O8 2.081(2) 7_565
Zn1 O8 2.081(2) 2_564
Zn1 O6 2.119(3) .
Zn1 O6 2.119(3) 8
Zn1 O1W 2.145(3) .
Zn2 O11 1.951(5) 1_545
Zn2 O7 1.943(2) .
Zn2 O9 1.963(2) 2_564
Zn2 O1W 1.9888(11) .
Zn2 C27 2.565(9) 1_545
O1W Zn2 1.9888(11) 8
O1 C1 1.109(4) .
O2 C7 1.366(4) .
O2 C3 1.436(4) .
O3 C14 1.363(4) .
O3 C4 1.420(3) .
O4 C21 1.357(4) .
O4 C5 1.424(4) .
O5 C6 1.417(3) 8
O5 C6 1.417(3) .
O6 C13 1.234(4) .
O7 C13 1.251(4) .
O8 C20 1.252(4) .
O8 Zn1 2.081(2) 2_565
O9 C20 1.258(4) .
O9 Zn2 1.963(2) 2_565
O10 C27 1.213(10) .
O11 C27 1.058(11) .
O11 Zn2 1.951(5) 1_565
C1 O1 1.109(4) 5_566
C2 C3 1.498(4) .
C2 C4 1.499(4) .
C2 C6 1.514(4) .
C2 C5 1.535(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.385(4) .
C7 C12 1.394(5) .
C8 C9 1.386(4) .
C8 H8A 0.9300 .
C9 C10 1.363(5) .
C9 H9A 0.9300 .
C10 C11 1.370(5) .
C10 C13 1.499(5) .
C11 C12 1.372(5) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C14 C15 1.371(5) .
C14 C19 1.400(5) .
C15 C16 1.377(5) .
C15 H15A 0.9300 .
C16 C17 1.375(4) .
C16 H16A 0.9300 .
C17 C18 1.383(5) .
C17 C20 1.480(5) .
C18 C19 1.367(5) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C21 C26 1.351(6) .
C21 C22 1.377(6) .
C22 C23 1.368(6) .
C22 H22A 0.9300 .
C23 C24 1.313(8) .
C23 H23A 0.9300 .
C24 C25 1.404(9) .
C24 C27 1.608(9) .
C25 C26 1.412(7) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C27 Zn2 2.565(9) 1_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 -0.011 -0.011 0.007 5967 1969 ' '
