#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:57:54 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/75/4347546.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_4347546
loop_
_publ_author_name
'Zhao, Ya-Ping'
'Li, Yan'
'Cui, Cai-Yan'
'Xiao, Yu'
'Li, Rong'
'Wang, Shuai-Hua'
'Zheng, Fa-Kun'
'Guo, Guo-Cong'
_publ_section_title
;
 Tetrazole-Viologen-based Flexible Microporous Metal-Organic Framework
 with High CO2 Selective Uptake.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7335
_journal_page_last               7340
_journal_paper_doi               10.1021/acs.inorgchem.6b00320
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         C24H30N10O16Zn2
_chemical_formula_sum            'C24 H30 N10 O16 Zn2'
_chemical_formula_weight         845.32
_chemical_melting_point          ?
_chemical_name_common            {[Zn2(btec)(btzmb)].8H2O}n
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 101.384(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.377(5)
_cell_length_b                   16.277(4)
_cell_length_c                   10.720(3)
_cell_measurement_reflns_used    9482
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3314.6(15)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23734
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.166
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.736
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1029P)²+0.3041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4805
_reflns_number_total             6127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00320_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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      'P 21/c'
_cod_database_code               4347546
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details
;
 ?
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.01063(2) 0.65856(3) 0.04794(4) 0.01814(16) Uani 1 1 d . . .
Zn2 Zn -0.50095(2) 0.65312(2) 0.01872(4) 0.01645(16) Uani 1 1 d . . .
C11 C 0.02362(19) 0.7772(2) 0.2855(4) 0.0194(8) Uani 1 1 d . . .
N11 N 0.02197(17) 0.7639(2) 0.4071(3) 0.0238(7) Uani 1 1 d . . .
C12 C 0.0215(2) 0.8585(2) 0.2217(4) 0.0226(9) Uani 1 1 d . . .
H12A H -0.0069 0.8955 0.2617 0.027 Uiso 1 1 calc R U .
H12B H -0.0020 0.8521 0.1336 0.027 Uiso 1 1 calc R U .
N12 N 0.0229(2) 0.6818(2) 0.4232(4) 0.0325(9) Uani 1 1 d . . .
C13 C 0.1459(2) 0.8550(3) 0.1989(6) 0.0391(13) Uani 1 1 d . . .
H13A H 0.1418 0.7986 0.1862 0.047 Uiso 1 1 calc R U .
N13 N 0.0240(2) 0.6463(2) 0.3149(4) 0.0311(9) Uani 1 1 d . . .
C14 C 0.2077(2) 0.8939(3) 0.1911(5) 0.0404(12) Uani 1 1 d . . .
H14A H 0.2454 0.8632 0.1745 0.048 Uiso 1 1 calc R U .
N14 N 0.02418(17) 0.7052(2) 0.2254(3) 0.0226(7) Uani 1 1 d . . .
C15 C 0.2152(2) 0.9783(2) 0.2073(4) 0.0242(9) Uani 1 1 d . . .
N15 N 0.49797(17) 1.22724(18) 0.3294(3) 0.0205(7) Uani 1 1 d . . .
C16 C 0.1577(2) 1.0208(2) 0.2358(5) 0.0305(10) Uani 1 1 d . . .
H16A H 0.1606 1.0772 0.2490 0.037 Uiso 1 1 calc R U .
N16 N 0.52224(19) 1.3042(2) 0.3564(3) 0.0296(8) Uani 1 1 d . . .
C17 C 0.0969(2) 0.9796(2) 0.2445(4) 0.0305(10) Uani 1 1 d . . .
H17A H 0.0591 1.0085 0.2642 0.037 Uiso 1 1 calc R U .
N17 N 0.5264(2) 1.3413(2) 0.2510(4) 0.0310(9) Uani 1 1 d . . .
C18 C 0.2815(2) 1.0223(2) 0.1947(4) 0.0229(8) Uani 1 1 d . . .
N18 N 0.50443(17) 1.28922(19) 0.1525(3) 0.0213(7) Uani 1 1 d . . .
C19 C 0.3453(2) 0.9812(2) 0.2075(4) 0.0264(9) Uani 1 1 d . . .
H19A H 0.3481 0.9256 0.2279 0.032 Uiso 1 1 calc R U .
N19 N 0.09130(17) 0.89763(19) 0.2247(3) 0.0219(7) Uani 1 1 d . . .
C21 C -0.20042(19) 0.4613(2) -0.0658(4) 0.0225(8) Uani 1 1 d . . .
O21 O -0.08095(14) 0.61012(18) 0.0512(3) 0.0305(7) Uani 1 1 d . . .
C22 C -0.2678(2) 0.4307(2) -0.0685(4) 0.0245(9) Uani 1 1 d . . .
H22A H -0.2766 0.3751 -0.0833 0.029 Uiso 1 1 calc R U .
O22 O -0.10026(17) 0.5908(2) -0.1566(3) 0.0466(9) Uani 1 1 d . . .
C23 C -0.32242(19) 0.4821(2) -0.0492(4) 0.0205(8) Uani 1 1 d . . .
O23 O -0.35537(15) 0.69669(17) 0.0088(3) 0.0340(7) Uani 1 1 d . . .
C24 C -0.30835(19) 0.5652(2) -0.0231(4) 0.0191(8) Uani 1 1 d . . .
O24 O -0.41815(14) 0.58570(17) 0.0328(3) 0.0259(6) Uani 1 1 d . . .
C25 C -0.24103(19) 0.5962(2) -0.0238(4) 0.0224(8) Uani 1 1 d . . .
H25A H -0.2322 0.6519 -0.0098 0.027 Uiso 1 1 calc R U .
O25 O -0.43799(15) 0.45716(19) -0.1644(3) 0.0330(7) Uani 1 1 d . . .
C26 C -0.18726(19) 0.5449(2) -0.0452(4) 0.0204(8) Uani 1 1 d . . .
O26 O -0.40494(14) 0.39477(17) 0.0213(3) 0.0272(7) Uani 1 1 d . . .
C27 C -0.1431(2) 0.4017(2) -0.0791(4) 0.0271(9) Uani 1 1 d . . .
O27 O -0.15801(19) 0.3343(2) -0.1268(5) 0.0736(16) Uani 1 1 d . . .
C28 C -0.3946(2) 0.4442(2) -0.0659(4) 0.0225(9) Uani 1 1 d . . .
O28 O -0.08056(14) 0.42459(18) -0.0347(3) 0.0324(7) Uani 1 1 d . . .
C29 C -0.36405(19) 0.6217(2) 0.0067(4) 0.0207(8) Uani 1 1 d . . .
C110 C 0.4042(2) 1.0224(2) 0.1901(4) 0.0254(9) Uani 1 1 d . . .
H11A H 0.4467 0.9944 0.1989 0.031 Uiso 1 1 calc R U .
N110 N 0.40156(16) 1.10276(18) 0.1603(3) 0.0198(7) Uani 1 1 d . . .
C111 C 0.3414(2) 1.1448(2) 0.1531(5) 0.0310(10) Uani 1 1 d . . .
H11B H 0.3402 1.2007 0.1346 0.037 Uiso 1 1 calc R U .
C112 C 0.2815(2) 1.1061(3) 0.1729(5) 0.0340(10) Uani 1 1 d . . .
H11C H 0.2407 1.1364 0.1715 0.041 Uiso 1 1 calc R U .
C113 C 0.4640(2) 1.1441(2) 0.1269(4) 0.0225(9) Uani 1 1 d . . .
H11D H 0.4531 1.1588 0.0375 0.027 Uiso 1 1 calc R U .
H11E H 0.5028 1.1054 0.1389 0.027 Uiso 1 1 calc R U .
C114 C 0.48710(19) 1.2198(2) 0.2034(4) 0.0183(8) Uani 1 1 d . . .
C210 C -0.1166(2) 0.5833(2) -0.0517(4) 0.0248(9) Uani 1 1 d . . .
O1W O -0.3904(3) 0.5367(3) -0.3684(5) 0.1015(18) Uani 1 1 d . . .
O2W O -0.1254(3) 0.8022(4) 0.0247(6) 0.1029(18) Uani 1 1 d . . .
O3W O -0.1617(3) 0.7643(3) -0.2410(6) 0.110(2) Uani 1 1 d . . .
O4W O -0.3072(4) 0.8180(4) 0.1848(6) 0.123(2) Uani 1 1 d . . .
O5WB O -0.1896(8) 0.5662(10) -0.3887(12) 0.129(4) Uani 0.5 1 d . . P
O6W O -0.3700(6) 0.3789(7) -0.4298(12) 0.106(4) Uani 0.5 1 d . . P
O5WA O -0.1372(8) 0.5169(10) -0.3901(13) 0.129(4) Uani 0.5 1 d . . P
O7W O -0.3268(7) 0.2622(8) 0.2015(19) 0.164(7) Uani 0.5 1 d . . P
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'
Zn Zn 0.2839 1.4301 '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
O28 Zn1 O21 111.76(13) 3_565 .
O28 Zn1 N11 101.62(13) 3_565 4_575
O21 Zn1 N11 120.13(13) . 4_575
O28 Zn1 N14 111.63(13) 3_565 .
O21 Zn1 N14 94.87(13) . .
N11 Zn1 N14 117.28(13) 4_575 .
O24 Zn2 O26 121.18(12) . 3_465
O24 Zn2 N15 112.76(13) . 2_545
O26 Zn2 N15 107.03(13) 3_465 2_545
O24 Zn2 N18 102.17(13) . 3_575
O26 Zn2 N18 97.00(12) 3_465 3_575
N15 Zn2 N18 116.04(13) 2_545 3_575
N11 C11 N14 109.5(3) . .
N11 C11 C12 126.3(3) . .
N14 C11 C12 124.1(4) . .
C11 N11 N12 106.5(3) . .
C11 N11 Zn1 131.4(3) . 4_576
N12 N11 Zn1 121.8(3) . 4_576
C11 C12 N19 115.3(3) . .
C11 C12 H12A 108.4 . .
N19 C12 H12A 108.4 . .
C11 C12 H12B 108.4 . .
N19 C12 H12B 108.4 . .
H12A C12 H12B 107.5 . .
N13 N12 N11 109.2(3) . .
N19 C13 C14 120.6(4) . .
N19 C13 H13A 119.7 . .
C14 C13 H13A 119.7 . .
N12 N13 N14 108.7(3) . .
C13 C14 C15 121.2(4) . .
C13 C14 H14A 119.4 . .
C15 C14 H14A 119.4 . .
C11 N14 N13 106.1(3) . .
C11 N14 Zn1 140.5(3) . .
N13 N14 Zn1 112.5(2) . .
C14 C15 C16 116.8(4) . .
C14 C15 C18 122.0(4) . .
C16 C15 C18 121.2(4) . .
C114 N15 N16 106.3(3) . .
C114 N15 Zn2 137.6(3) . 2
N16 N15 Zn2 115.4(2) . 2
C17 C16 C15 120.3(4) . .
C17 C16 H16A 119.8 . .
C15 C16 H16A 119.8 . .
N17 N16 N15 108.9(3) . .
N19 C17 C16 120.9(4) . .
N19 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
N16 N17 N18 108.8(3) . .
C19 C18 C112 117.5(4) . .
C19 C18 C15 121.6(4) . .
C112 C18 C15 120.9(4) . .
C114 N18 N17 106.2(3) . .
C114 N18 Zn2 142.3(3) . 3_575
N17 N18 Zn2 111.1(2) . 3_575
C110 C19 C18 120.1(4) . .
C110 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
C13 N19 C17 120.1(3) . .
C13 N19 C12 121.7(3) . .
C17 N19 C12 118.0(3) . .
C22 C21 C26 119.5(3) . .
C22 C21 C27 118.4(3) . .
C26 C21 C27 122.0(3) . .
C210 O21 Zn1 117.9(3) . .
C21 C22 C23 121.2(4) . .
C21 C22 H22A 119.4 . .
C23 C22 H22A 119.4 . .
C22 C23 C24 119.1(3) . .
C22 C23 C28 116.7(3) . .
C24 C23 C28 124.1(3) . .
C23 C24 C25 119.5(3) . .
C23 C24 C29 121.1(3) . .
C25 C24 C29 119.4(3) . .
C29 O24 Zn2 115.3(2) . .
C26 C25 C24 121.0(4) . .
C26 C25 H25A 119.5 . .
C24 C25 H25A 119.5 . .
C25 C26 C21 119.5(3) . .
C25 C26 C210 118.2(3) . .
C21 C26 C210 122.2(3) . .
C28 O26 Zn2 111.4(2) . 3_465
O27 C27 O28 123.5(4) . .
O27 C27 C21 120.1(4) . .
O28 C27 C21 116.4(4) . .
O25 C28 O26 123.7(4) . .
O25 C28 C23 119.5(4) . .
O26 C28 C23 116.5(3) . .
C27 O28 Zn1 113.4(3) . 3_565
O23 C29 O24 124.4(3) . .
O23 C29 C24 120.7(3) . .
O24 C29 C24 114.9(3) . .
N110 C110 C19 121.1(4) . .
N110 C110 H11A 119.5 . .
C19 C110 H11A 119.5 . .
C111 N110 C110 120.1(3) . .
C111 N110 C113 119.6(3) . .
C110 N110 C113 120.1(3) . .
N110 C111 C112 120.6(4) . .
N110 C111 H11B 119.7 . .
C112 C111 H11B 119.7 . .
C111 C112 C18 120.4(4) . .
C111 C112 H11C 119.8 . .
C18 C112 H11C 119.8 . .
N110 C113 C114 114.1(3) . .
N110 C113 H11D 108.7 . .
C114 C113 H11D 108.7 . .
N110 C113 H11E 108.7 . .
C114 C113 H11E 108.7 . .
H11D C113 H11E 107.6 . .
N18 C114 N15 109.8(3) . .
N18 C114 C113 123.2(4) . .
N15 C114 C113 126.9(3) . .
O22 C210 O21 124.8(4) . .
O22 C210 C26 118.5(4) . .
O21 C210 C26 116.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O28 1.940(3) 3_565
Zn1 O21 1.948(3) .
Zn1 N11 2.013(3) 4_575
Zn1 N14 2.016(3) .
Zn2 O24 1.925(3) .
Zn2 O26 1.952(3) 3_465
Zn2 N15 2.018(3) 2_545
Zn2 N18 2.051(3) 3_575
C11 N11 1.328(5) .
C11 N14 1.338(5) .
C11 C12 1.487(5) .
N11 N12 1.347(5) .
N11 Zn1 2.013(3) 4_576
C12 N19 1.489(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
N12 N13 1.300(5) .
C13 N19 1.338(5) .
C13 C14 1.373(6) .
C13 H13A 0.9300 .
N13 N14 1.357(5) .
C14 C15 1.389(6) .
C14 H14A 0.9300 .
C15 C16 1.394(6) .
C15 C18 1.500(5) .
N15 C114 1.331(5) .
N15 N16 1.349(4) .
N15 Zn2 2.018(3) 2
C16 C17 1.375(6) .
C16 H16A 0.9300 .
N16 N17 1.298(5) .
C17 N19 1.352(5) .
C17 H17A 0.9300 .
N17 N18 1.355(5) .
C18 C19 1.389(5) .
C18 C112 1.385(6) .
N18 C114 1.326(5) .
N18 Zn2 2.051(3) 3_575
C19 C110 1.367(5) .
C19 H19A 0.9300 .
C21 C22 1.393(5) .
C21 C26 1.395(5) .
C21 C27 1.502(5) .
O21 C210 1.258(5) .
C22 C23 1.395(5) .
C22 H22A 0.9300 .
O22 C210 1.233(5) .
C23 C24 1.397(5) .
C23 C28 1.506(5) .
O23 C29 1.232(5) .
C24 C25 1.400(5) .
C24 C29 1.500(5) .
O24 C29 1.279(5) .
C25 C26 1.389(5) .
C25 H25A 0.9300 .
O25 C28 1.232(5) .
C26 C210 1.520(5) .
O26 C28 1.279(5) .
O26 Zn2 1.952(3) 3_465
C27 O27 1.220(5) .
C27 O28 1.268(5) .
O28 Zn1 1.940(3) 3_565
C110 N110 1.345(5) .
C110 H11A 0.9300 .
N110 C111 1.340(5) .
N110 C113 1.488(5) .
C111 C112 1.374(6) .
C111 H11B 0.9300 .
C112 H11C 0.9300 .
C113 C114 1.499(5) .
C113 H11D 0.9700 .
C113 H11E 0.9700 .
O5WB O5WA 1.298(18) .
