#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/29/7032954.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_7032954
loop_
_publ_author_name
'Tseng, Tien-Wen'
'Luo, Tzuoo-Tsair'
'Tsai, Chang-Hsiu'
'Chen, Chun-Chi'
'Lee, Gene-Hsiang'
'Wang, Chih-Chieh'
'Lu, Kuang-Lieh'
_publ_section_title
;
 Benzene absorption in a protuberant-grid-type zinc(II)-organic framework
 triggered by the migration of guest water molecules.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              62
_journal_page_last               65
_journal_paper_doi               10.1039/c4dt02169j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'Zn O4 N6 C26 H16, C6 H6, 0.5C 2H 0.5O, 15H 7.5O'
_chemical_formula_sum            'C32.5 H36 N6 O12 Zn'
_chemical_formula_weight         768.04
_chemical_name_common            'compound 2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.9938(14)
_cell_angle_beta                 107.5534(14)
_cell_angle_gamma                97.9667(15)
_cell_formula_units_Z            2
_cell_length_a                   12.5650(8)
_cell_length_b                   13.2721(9)
_cell_length_c                   13.2881(9)
_cell_measurement_reflns_used    3008
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.43
_cell_volume                     1878.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '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  0.0499
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22071
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9059
_exptl_absorpt_correction_T_min  0.7866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.119
_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     466
_refine_ls_number_reflns         8591
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0768
_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)+(0.1168P)²+3.3746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2267
_reflns_number_gt                6474
_reflns_number_total             8591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02169j2.cif
_cod_data_source_block           ic15465-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7032953--7032955.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32.50 H36 N6 O12 Zn'
_cod_database_code               7032954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Zn Zn 0.77785(5) 0.51842(4) 0.51027(5) 0.02649(19) Uani 1 1 d . . .
O1 O 0.8618(3) 1.4283(3) 0.5741(3) 0.0329(8) Uani 1 1 d . . .
O2 O 0.7000(3) 1.2886(3) 0.4993(3) 0.0377(8) Uani 1 1 d . . .
O3 O 0.7369(3) 0.4473(3) 0.3404(3) 0.0338(8) Uani 1 1 d . . .
O4 O 0.6837(3) 0.6039(3) 0.3654(3) 0.0343(8) Uani 1 1 d . . .
N1 N 0.9183(4) 0.6610(3) 0.5884(4) 0.0319(9) Uani 1 1 d . . .
N2 N 0.8789(4) 0.9810(3) 0.5928(4) 0.0361(10) Uani 1 1 d . . .
H2 H 0.8098 0.9331 0.5658 0.043 Uiso 1 1 calc R . .
N3 N 1.0716(4) 1.0505(3) 0.6692(4) 0.0340(10) Uani 1 1 d . . .
N4 N 0.6705(4) 0.5644(3) -0.4049(4) 0.0291(9) Uani 1 1 d . . .
N5 N 0.6214(4) 0.5974(3) -0.0486(4) 0.0290(9) Uani 1 1 d D . .
H5 H 0.6074 0.6638 -0.0276 0.035 Uiso 1 1 calc R . .
N6 N 0.6436(5) 0.4360(4) -0.1611(4) 0.0462(12) Uani 1 1 d . . .
C1 C 1.0271(5) 0.6555(4) 0.6361(5) 0.0370(12) Uani 1 1 d . . .
H1 H 1.0374 0.5849 0.6329 0.044 Uiso 1 1 calc R . .
C2 C 1.1231(5) 0.7464(5) 0.6886(5) 0.0419(13) Uani 1 1 d . . .
H2A H 1.1982 0.7392 0.7225 0.050 Uiso 1 1 calc R . .
C3 C 1.1101(5) 0.8497(4) 0.6922(5) 0.0408(13) Uani 1 1 d . . .
H3 H 1.1757 0.9144 0.7291 0.049 Uiso 1 1 calc R . .
C4 C 0.9977(5) 0.8563(4) 0.6401(5) 0.0319(11) Uani 1 1 d . . .
C5 C 0.9053(4) 0.7610(4) 0.5903(5) 0.0310(10) Uani 1 1 d . . .
H5A H 0.8291 0.7656 0.5559 0.037 Uiso 1 1 calc R . .
C6 C 0.9829(5) 0.9631(4) 0.6357(5) 0.0318(11) Uani 1 1 d . . .
C7 C 0.9012(4) 1.0883(4) 0.5995(5) 0.0296(10) Uani 1 1 d . . .
C8 C 0.8281(5) 1.1502(4) 0.5665(5) 0.0323(11) Uani 1 1 d . . .
H8 H 0.7458 1.1198 0.5320 0.039 Uiso 1 1 calc R . .
C9 C 0.8816(4) 1.2583(4) 0.5866(4) 0.0270(10) Uani 1 1 d . . .
C10 C 1.0035(5) 1.3019(4) 0.6360(5) 0.0349(11) Uani 1 1 d . . .
H10 H 1.0375 1.3766 0.6492 0.042 Uiso 1 1 calc R . .
C11 C 1.0747(5) 1.2393(4) 0.6655(5) 0.0407(13) Uani 1 1 d . . .
H11 H 1.1570 1.2686 0.6973 0.049 Uiso 1 1 calc R . .
C12 C 1.0216(4) 1.1309(4) 0.6473(4) 0.0294(10) Uani 1 1 d . . .
C13 C 0.8083(5) 1.3287(4) 0.5504(4) 0.0290(10) Uani 1 1 d . . .
C14 C 0.6066(5) 0.6347(4) -0.4198(5) 0.0351(11) Uani 1 1 d . . .
H14 H 0.6029 0.6564 -0.4809 0.042 Uiso 1 1 calc R . .
C15 C 0.5461(5) 0.6764(5) -0.3502(5) 0.0417(13) Uani 1 1 d . . .
H15 H 0.5013 0.7255 -0.3639 0.050 Uiso 1 1 calc R . .
C16 C 0.5512(5) 0.6465(5) -0.2602(5) 0.0371(12) Uani 1 1 d . . .
H16 H 0.5121 0.6764 -0.2097 0.045 Uiso 1 1 calc R . .
C17 C 0.6147(5) 0.5715(4) -0.2448(4) 0.0324(11) Uani 1 1 d . . .
C18 C 0.6740(5) 0.5336(4) -0.3180(4) 0.0310(10) Uani 1 1 d . . .
H18 H 0.7189 0.4840 -0.3066 0.037 Uiso 1 1 calc R . .
C19 C 0.6264(5) 0.5343(4) -0.1519(4) 0.0329(11) Uani 1 1 d . . .
C20 C 0.6421(4) 0.5391(4) 0.0188(4) 0.0295(10) Uani 1 1 d . . .
C21 C 0.6517(4) 0.5654(4) 0.1328(4) 0.0284(10) Uani 1 1 d . . .
H21 H 0.6397 0.6336 0.1796 0.034 Uiso 1 1 calc R . .
C22 C 0.6795(4) 0.4881(4) 0.1759(4) 0.0301(10) Uani 1 1 d . . .
C23 C 0.6912(6) 0.3852(5) 0.1037(5) 0.0475(15) Uani 1 1 d . . .
H23 H 0.7085 0.3330 0.1349 0.057 Uiso 1 1 calc R . .
C24 C 0.6784(7) 0.3576(5) -0.0102(6) 0.0569(19) Uani 1 1 d . . .
H24 H 0.6844 0.2867 -0.0587 0.068 Uiso 1 1 calc R . .
C25 C 0.6559(6) 0.4379(5) -0.0528(5) 0.0409(13) Uani 1 1 d . . .
C26 C 0.7001(4) 0.5162(4) 0.3011(4) 0.0309(10) Uani 1 1 d . . .
O5 O 0.4212(4) 0.7662(4) 0.3694(5) 0.0670(14) Uani 1 1 d . . .
H5B H 0.3921 0.7642 0.4194 0.101 Uiso 1 1 d R . .
H5C H 0.4015 0.6995 0.3130 0.101 Uiso 1 1 d R . .
O6 O 0.6032(6) 0.8183(5) 0.0280(5) 0.0868(19) Uani 1 1 d D . .
H6A H 0.6440 0.8374 0.0978 0.130 Uiso 1 1 d R . .
H6B H 0.5337 0.8012 0.0183 0.130 Uiso 1 1 d R . .
O7 O 0.6879(4) 0.9104(3) 0.2708(4) 0.0465(10) Uani 1 1 d D . .
H7A H 0.6695 0.8808 0.3125 0.070 Uiso 1 1 d R . .
H7B H 0.7625 0.9347 0.2965 0.070 Uiso 1 1 d R . .
O8 O 0.6545(4) 0.8142(4) 0.4214(5) 0.0672(14) Uani 1 1 d D . .
H8A H 0.5795 0.8020 0.3866 0.101 Uiso 1 1 d R . .
H8B H 0.6650 0.7467 0.4078 0.101 Uiso 1 1 d R . .
O9 O 0.4168(6) 0.9173(5) 0.7038(5) 0.091(2) Uani 1 1 d . . .
H9A H 0.3874 0.8585 0.6352 0.137 Uiso 1 1 d R . .
H9B H 0.3794 0.9048 0.7448 0.137 Uiso 1 1 d R . .
O10 O 0.6233(11) 1.0421(10) 0.6854(14) 0.228(7) Uani 1 1 d . . .
H10A H 0.6841 1.0796 0.7382 0.342 Uiso 1 1 d R . .
H10B H 0.5731 1.0349 0.7200 0.342 Uiso 1 1 d R . .
O11 O 0.4193(9) 0.8689(8) 0.8982(9) 0.159(4) Uani 1 1 d D . .
H11A H 0.4132 0.8911 0.9611 0.239 Uiso 1 1 d RD . .
H11B H 0.4828 0.8932 0.9001 0.239 Uiso 1 1 d RD . .
O12 O 0.733(3) 1.012(3) 1.001(3) 0.269(15) Uani 0.50 1 d PU A 1
C27 C 0.624(2) 0.973(3) 0.903(3) 0.158(11) Uani 0.50 1 d PDU A 1
O13 O 0.795(2) 1.035(2) 0.846(2) 0.180(9) Uani 0.50 1 d PU B 2
C28 C 1.0016(13) 0.6730(14) 0.8911(12) 0.244(11) Uani 1 1 d GU . .
H28 H 1.0393 0.6431 0.8392 0.293 Uiso 1 1 calc R . .
C29 C 0.9529(13) 0.7602(13) 0.8883(11) 0.210(9) Uani 1 1 d GU . .
H29 H 0.9573 0.7900 0.8343 0.252 Uiso 1 1 calc R . .
C30 C 0.8978(11) 0.8040(10) 0.9643(12) 0.175(7) Uani 1 1 d GU . .
H30 H 0.8645 0.8636 0.9623 0.210 Uiso 1 1 calc R . .
C31 C 0.8913(10) 0.7604(12) 1.0432(10) 0.162(6) Uani 1 1 d GU . .
H31 H 0.8537 0.7903 1.0952 0.195 Uiso 1 1 calc R . .
C32 C 0.9401(12) 0.6732(13) 1.0461(11) 0.208(8) Uani 1 1 d GU . .
H32 H 0.9357 0.6434 1.1000 0.250 Uiso 1 1 calc R . .
C33 C 0.9952(13) 0.6295(11) 0.9701(15) 0.220(9) Uani 1 1 d GU . .
H33 H 1.0285 0.5699 0.9720 0.264 Uiso 1 1 calc R . .
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
O3 Zn O1 107.30(14) . 1_545
O3 Zn N4 127.18(16) . 1_556
O1 Zn N4 107.79(15) 1_545 1_556
O3 Zn N1 109.42(16) . .
O1 Zn N1 96.01(15) 1_545 .
N4 Zn N1 104.74(16) 1_556 .
C13 O1 Zn 119.9(3) . 1_565
C26 O3 Zn 107.4(3) . .
C1 N1 C5 117.9(4) . .
C1 N1 Zn 120.3(3) . .
C5 N1 Zn 121.8(4) . .
C6 N2 C7 107.1(4) . .
C6 N3 C12 105.0(4) . .
C14 N4 C18 117.8(4) . .
C14 N4 Zn 123.9(3) . 1_554
C18 N4 Zn 117.8(3) . 1_554
C19 N5 C20 107.4(4) . .
C19 N6 C25 104.8(4) . .
N1 C1 C2 123.0(4) . .
C1 C2 C3 119.4(5) . .
C2 C3 C4 118.4(5) . .
C5 C4 C3 118.6(4) . .
C5 C4 C6 122.1(5) . .
C3 C4 C6 119.3(5) . .
N1 C5 C4 122.7(5) . .
N3 C6 N2 112.7(4) . .
N3 C6 C4 122.8(5) . .
N2 C6 C4 124.4(4) . .
N2 C7 C12 105.6(4) . .
N2 C7 C8 132.2(5) . .
C12 C7 C8 122.1(4) . .
C9 C8 C7 116.6(5) . .
C8 C9 C10 121.2(4) . .
C8 C9 C13 119.5(4) . .
C10 C9 C13 119.2(4) . .
C11 C10 C9 121.6(4) . .
C10 C11 C12 117.6(5) . .
C7 C12 N3 109.6(4) . .
C7 C12 C11 120.8(4) . .
N3 C12 C11 129.7(5) . .
O2 C13 O1 123.0(4) . .
O2 C13 C9 120.2(4) . .
O1 C13 C9 116.7(4) . .
N4 C14 C15 122.8(4) . .
C14 C15 C16 119.4(5) . .
C15 C16 C17 118.8(5) . .
C18 C17 C16 118.3(4) . .
C18 C17 C19 118.3(4) . .
C16 C17 C19 123.4(5) . .
N4 C18 C17 122.8(4) . .
N6 C19 N5 113.1(4) . .
N6 C19 C17 123.6(5) . .
N5 C19 C17 123.3(4) . .
N5 C20 C21 132.5(4) . .
N5 C20 C25 105.2(4) . .
C21 C20 C25 122.3(4) . .
C20 C21 C22 117.3(4) . .
C21 C22 C23 120.6(4) . .
C21 C22 C26 119.6(4) . .
C23 C22 C26 119.8(4) . .
C24 C23 C22 122.1(5) . .
C23 C24 C25 117.6(5) . .
N6 C25 C20 109.4(4) . .
N6 C25 C24 130.7(5) . .
C20 C25 C24 119.9(5) . .
O4 C26 O3 121.5(4) . .
O4 C26 C22 121.2(4) . .
O3 C26 C22 117.4(4) . .
C29 C28 C33 120.0 . .
C30 C29 C28 120.0 . .
C29 C30 C31 120.0 . .
C32 C31 C30 120.0 . .
C31 C32 C33 120.0 . .
C32 C33 C28 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O3 1.955(3) .
Zn O1 1.958(3) 1_545
Zn N4 2.023(4) 1_556
Zn N1 2.067(4) .
O1 C13 1.270(6) .
O1 Zn 1.958(3) 1_565
O2 C13 1.252(6) .
O3 C26 1.285(6) .
O4 C26 1.247(6) .
N1 C1 1.348(7) .
N1 C5 1.351(5) .
N2 C6 1.352(6) .
N2 C7 1.376(6) .
N3 C6 1.318(6) .
N3 C12 1.388(5) .
N4 C14 1.343(6) .
N4 C18 1.352(6) .
N4 Zn 2.023(4) 1_554
N5 C19 1.340(6) .
N5 C20 1.379(6) .
N6 C19 1.319(6) .
N6 C25 1.390(7) .
C1 C2 1.363(8) .
C2 C3 1.388(7) .
C3 C4 1.405(7) .
C4 C5 1.374(7) .
C4 C6 1.475(6) .
C7 C12 1.387(7) .
C7 C8 1.396(6) .
C8 C9 1.385(6) .
C9 C10 1.405(7) .
C9 C13 1.503(6) .
C10 C11 1.372(7) .
C11 C12 1.396(7) .
C14 C15 1.377(7) .
C15 C16 1.382(7) .
C16 C17 1.394(7) .
C17 C18 1.388(7) .
C17 C19 1.468(6) .
C20 C21 1.384(7) .
C20 C25 1.395(7) .
C21 C22 1.386(6) .
C22 C23 1.402(7) .
C22 C26 1.491(7) .
C23 C24 1.369(8) .
C24 C25 1.405(7) .
O12 C27 1.43(4) .
C28 C29 1.3900 .
C28 C33 1.3900 .
C29 C30 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
