#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:21:01 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180035 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/29/7032953.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_7032953
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 (O2 N3 C13 H8)2, 2 (C H4 O), 6 (2H O)'
_chemical_formula_sum            'C28 H36 N6 O12 Zn'
_chemical_formula_weight         714.01
_chemical_name_common            'compound 1'
_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                112.3007(11)
_cell_angle_beta                 105.3967(12)
_cell_angle_gamma                97.7284(12)
_cell_formula_units_Z            2
_cell_length_a                   12.4693(7)
_cell_length_b                   13.2851(7)
_cell_length_c                   13.1755(7)
_cell_measurement_reflns_used    4516
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.45
_cell_volume                     1877.97(18)
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0613
_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            24255
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_correction_T_min  0.7721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.439
_refine_diff_density_min         -2.063
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8587
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1415P)²+4.2300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2544
_reflns_number_gt                7105
_reflns_number_total             8587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02169j2.cif
_cod_data_source_block           ic15560-new
_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_cell_volume        1877.96(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032953
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 0.21873(5) 0.47953(4) 0.49144(5) 0.0206(2) Uani 1 1 d . . .
O1 O 0.1371(3) -0.4300(3) 0.4262(3) 0.0263(8) Uani 1 1 d . . .
O2 O 0.2960(3) -0.2899(3) 0.5042(4) 0.0326(9) Uani 1 1 d . . .
O3 O 0.2555(4) 0.5506(3) 0.6604(3) 0.0284(8) Uani 1 1 d . . .
O4 O 0.3079(3) 0.3906(3) 0.6316(3) 0.0270(8) Uani 1 1 d . . .
N1 N 0.0822(4) 0.3368(3) 0.4098(4) 0.0234(9) Uani 1 1 d . . .
N2 N 0.1183(4) 0.0170(4) 0.4075(4) 0.0263(10) Uani 1 1 d . . .
H2 H 0.1861 0.0662 0.4380 0.032 Uiso 1 1 calc R . .
N3 N -0.0695(4) -0.0530(4) 0.3264(4) 0.0268(10) Uani 1 1 d . . .
N4 N 0.3334(4) 0.4370(4) 1.4094(4) 0.0229(9) Uani 1 1 d . . .
N5 N 0.3836(4) 0.4024(4) 1.0493(4) 0.0230(9) Uani 1 1 d . . .
H5 H 0.3953 0.3346 1.0267 0.028 Uiso 1 1 calc R . .
N6 N 0.3673(5) 0.5689(4) 1.1672(4) 0.0350(11) Uani 1 1 d . . .
C1 C -0.0235(5) 0.3412(4) 0.3561(5) 0.0288(11) Uani 1 1 d . . .
H1 H -0.0337 0.4109 0.3564 0.035 Uiso 1 1 calc R . .
C2 C -0.1177(5) 0.2491(5) 0.3006(6) 0.0350(13) Uani 1 1 d . . .
H2A H -0.1915 0.2557 0.2642 0.042 Uiso 1 1 calc R . .
C3 C -0.1042(5) 0.1469(5) 0.2984(6) 0.0345(13) Uani 1 1 d . . .
H3 H -0.1677 0.0817 0.2584 0.041 Uiso 1 1 calc R . .
C4 C 0.0041(5) 0.1412(4) 0.3556(5) 0.0243(10) Uani 1 1 d . . .
C5 C 0.0947(4) 0.2363(4) 0.4086(4) 0.0216(10) Uani 1 1 d . . .
H5A H 0.1691 0.2317 0.4459 0.026 Uiso 1 1 calc R . .
C6 C 0.0191(4) 0.0352(4) 0.3619(5) 0.0224(10) Uani 1 1 d . . .
C7 C 0.0996(4) -0.0898(4) 0.4001(5) 0.0209(10) Uani 1 1 d . . .
C8 C 0.1710(4) -0.1521(4) 0.4336(5) 0.0246(11) Uani 1 1 d . . .
H8 H 0.2523 -0.1220 0.4686 0.030 Uiso 1 1 calc R . .
C9 C 0.1181(4) -0.2606(4) 0.4135(4) 0.0200(9) Uani 1 1 d . . .
C10 C -0.0024(5) -0.3041(4) 0.3613(5) 0.0262(11) Uani 1 1 d . . .
H10 H -0.0362 -0.3788 0.3472 0.031 Uiso 1 1 calc R . .
C11 C -0.0731(5) -0.2411(5) 0.3300(6) 0.0310(12) Uani 1 1 d . . .
H11 H -0.1545 -0.2706 0.2965 0.037 Uiso 1 1 calc R . .
C12 C -0.0203(4) -0.1328(4) 0.3494(5) 0.0235(10) Uani 1 1 d . . .
C13 C 0.1900(5) -0.3297(4) 0.4513(4) 0.0235(10) Uani 1 1 d . . .
C14 C 0.3968(5) 0.3650(4) 1.4225(5) 0.0258(11) Uani 1 1 d . . .
H14 H 0.3971 0.3409 1.4819 0.031 Uiso 1 1 calc R . .
C15 C 0.4610(5) 0.3254(5) 1.3527(5) 0.0297(12) Uani 1 1 d . . .
H15 H 0.5061 0.2762 1.3653 0.036 Uiso 1 1 calc R . .
C16 C 0.4595(5) 0.3577(5) 1.2640(5) 0.0275(11) Uani 1 1 d . . .
H16 H 0.5020 0.3297 1.2141 0.033 Uiso 1 1 calc R . .
C17 C 0.3949(5) 0.4316(4) 1.2494(5) 0.0256(11) Uani 1 1 d . . .
C18 C 0.3334(5) 0.4693(4) 1.3248(5) 0.0260(11) Uani 1 1 d . . .
H18 H 0.2895 0.5204 1.3155 0.031 Uiso 1 1 calc R . .
C19 C 0.3837(5) 0.4695(4) 1.1566(5) 0.0261(11) Uani 1 1 d . . .
C20 C 0.3614(4) 0.4610(4) 0.9820(4) 0.0220(10) Uani 1 1 d . . .
C21 C 0.3469(4) 0.4322(4) 0.8663(4) 0.0219(10) Uani 1 1 d . . .
H21 H 0.3563 0.3625 0.8175 0.026 Uiso 1 1 calc R . .
C22 C 0.3177(5) 0.5107(4) 0.8241(5) 0.0244(10) Uani 1 1 d . . .
C23 C 0.3116(6) 0.6171(5) 0.9003(5) 0.0354(13) Uani 1 1 d . . .
H23 H 0.2953 0.6703 0.8704 0.042 Uiso 1 1 calc R . .
C24 C 0.3286(7) 0.6456(5) 1.0162(5) 0.0419(16) Uani 1 1 d . . .
H24 H 0.3244 0.7174 1.0664 0.050 Uiso 1 1 calc R . .
C25 C 0.3526(6) 0.5654(5) 1.0588(5) 0.0318(12) Uani 1 1 d . . .
C26 C 0.2933(4) 0.4813(4) 0.6985(5) 0.0237(10) Uani 1 1 d . . .
O5 O 0.3098(4) 0.0921(4) 0.7283(4) 0.0463(11) Uani 1 1 d . . .
H5B H 0.2381 0.0887 0.7119 0.069 Uiso 1 1 d R . .
H5C H 0.3377 0.1220 0.6901 0.069 Uiso 1 1 d R . .
O6 O 0.3926(6) 0.1832(5) 0.9739(5) 0.0656(16) Uani 1 1 d . . .
H6A H 0.4655 0.1949 0.9793 0.098 Uiso 1 1 d R . .
H6B H 0.3534 0.1549 0.8992 0.098 Uiso 1 1 d R . .
O7 O 0.5730(7) 0.1181(6) 1.0804(7) 0.093(2) Uani 1 1 d . . .
H7A H 0.5795 0.0960 1.1339 0.139 Uiso 1 1 d R . .
H7B H 0.6382 0.1241 1.0716 0.139 Uiso 1 1 d R . .
O8 O 0.6033(5) 0.0951(5) 1.2871(6) 0.081(2) Uani 1 1 d . . .
H8A H 0.6150 0.1367 1.3586 0.122 Uiso 1 1 d R . .
H8B H 0.6265 0.0361 1.2799 0.122 Uiso 1 1 d R . .
O9 O 0.4240(5) -0.2339(5) 0.3736(6) 0.0756(19) Uani 1 1 d . . .
H9A H 0.4163 -0.2941 0.3138 0.113 Uiso 1 1 d R . .
H9B H 0.3789 -0.2543 0.4052 0.113 Uiso 1 1 d RD . .
O10 O 0.3910(17) -0.0432(17) 0.2965(18) 0.144(5) Uiso 0.599(9) 1 d P A 1
O11 O 0.742(2) 0.101(2) 0.963(2) 0.204(9) Uiso 0.599(9) 1 d P A 1
O12 O 0.6602(8) -0.1755(7) 0.4164(8) 0.115(3) Uani 1 1 d D . .
H12 H 0.6378 -0.2434 0.4028 0.172 Uiso 1 1 d RD . .
C27 C 0.6384(7) -0.1404(7) 0.5359(9) 0.115(3) Uani 1 1 d D . .
H27A H 0.6500 -0.0585 0.5728 0.172 Uiso 1 1 d RD . .
H27B H 0.6871 -0.1630 0.5906 0.172 Uiso 1 1 d RD . .
H27C H 0.5573 -0.1780 0.5150 0.172 Uiso 1 1 d RD . .
O13 O 1.048(4) -0.291(4) 0.986(4) 0.333(18) Uiso 0.599(9) 1 d PD A 1
C28 C 0.932(4) -0.342(5) 0.909(5) 0.25(2) Uiso 0.599(9) 1 d PD A 1
O13' O 0.988(6) -0.474(6) 0.931(6) 0.333(18) Uiso 0.401(9) 1 d PD A 2
C28' C 1.008(8) -0.416(8) 0.866(7) 0.25(2) Uiso 0.401(9) 1 d PD A 2
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 108.10(16) . 1_565
O3 Zn N4 125.22(17) . 1_554
O1 Zn N4 107.08(16) 1_565 1_554
O3 Zn N1 111.99(17) . .
O1 Zn N1 95.86(16) 1_565 .
N4 Zn N1 104.58(18) 1_554 .
C13 O1 Zn 119.7(3) . 1_545
C26 O3 Zn 106.6(3) . .
C1 N1 C5 117.6(4) . .
C1 N1 Zn 120.1(3) . .
C5 N1 Zn 122.3(4) . .
C6 N2 C7 109.7(4) . .
C6 N3 C12 105.0(4) . .
C18 N4 C14 117.9(5) . .
C18 N4 Zn 117.3(3) . 1_556
C14 N4 Zn 124.1(3) . 1_556
C19 N5 C20 106.7(4) . .
C19 N6 C25 104.5(5) . .
N1 C1 C2 122.7(5) . .
C1 C2 C3 119.4(5) . .
C2 C3 C4 118.7(5) . .
C5 C4 C3 118.8(4) . .
C5 C4 C6 121.4(5) . .
C3 C4 C6 119.8(5) . .
N1 C5 C4 122.7(5) . .
N2 C6 N3 111.7(4) . .
N2 C6 C4 125.6(5) . .
N3 C6 C4 122.7(5) . .
N2 C7 C8 134.1(5) . .
N2 C7 C12 103.9(4) . .
C8 C7 C12 122.0(4) . .
C7 C8 C9 117.1(5) . .
C8 C9 C10 120.8(4) . .
C8 C9 C13 119.4(4) . .
C10 C9 C13 119.8(4) . .
C11 C10 C9 121.9(5) . .
C10 C11 C12 117.5(5) . .
N3 C12 C11 129.5(5) . .
N3 C12 C7 109.7(4) . .
C11 C12 C7 120.8(4) . .
O2 C13 O1 122.9(4) . .
O2 C13 C9 120.7(4) . .
O1 C13 C9 116.4(5) . .
N4 C14 C15 122.2(5) . .
C14 C15 C16 119.7(5) . .
C15 C16 C17 118.8(5) . .
C16 C17 C18 118.1(5) . .
C16 C17 C19 124.0(5) . .
C18 C17 C19 118.0(5) . .
N4 C18 C17 123.3(5) . .
N6 C19 N5 113.6(4) . .
N6 C19 C17 123.9(5) . .
N5 C19 C17 122.4(5) . .
C21 C20 N5 132.0(5) . .
C21 C20 C25 123.4(5) . .
N5 C20 C25 104.6(4) . .
C20 C21 C22 116.8(5) . .
C21 C22 C23 120.6(5) . .
C21 C22 C26 119.3(5) . .
C23 C22 C26 120.1(5) . .
C24 C23 C22 121.8(5) . .
C23 C24 C25 118.2(5) . .
N6 C25 C24 130.5(5) . .
N6 C25 C20 110.5(5) . .
C24 C25 C20 119.0(5) . .
O4 C26 O3 121.8(5) . .
O4 C26 C22 120.7(4) . .
O3 C26 C22 117.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O3 1.951(4) .
Zn O1 1.967(3) 1_565
Zn N4 2.026(4) 1_554
Zn N1 2.065(4) .
O1 C13 1.279(6) .
O1 Zn 1.966(3) 1_545
O2 C13 1.247(7) .
O3 C26 1.290(6) .
O4 C26 1.265(6) .
N1 C1 1.342(7) .
N1 C5 1.358(6) .
N2 C6 1.321(6) .
N2 C7 1.368(6) .
N3 C6 1.332(7) .
N3 C12 1.383(6) .
N4 C18 1.337(6) .
N4 C14 1.351(6) .
N4 Zn 2.026(4) 1_556
N5 C19 1.355(7) .
N5 C20 1.386(6) .
N6 C19 1.325(7) .
N6 C25 1.373(7) .
C1 C2 1.375(8) .
C2 C3 1.382(7) .
C3 C4 1.388(8) .
C4 C5 1.374(7) .
C4 C6 1.475(6) .
C7 C8 1.393(6) .
C7 C12 1.400(7) .
C8 C9 1.395(7) .
C9 C10 1.407(7) .
C9 C13 1.492(6) .
C10 C11 1.383(7) .
C11 C12 1.395(7) .
C14 C15 1.379(8) .
C15 C16 1.386(7) .
C16 C17 1.387(7) .
C17 C18 1.399(7) .
C17 C19 1.470(7) .
C20 C21 1.376(7) .
C20 C25 1.412(7) .
C21 C22 1.401(7) .
C22 C23 1.416(8) .
C22 C26 1.481(7) .
C23 C24 1.375(8) .
C24 C25 1.411(7) .
O12 C27 1.574(9) .
O13 C28 1.414(11) .
O13' C28' 1.406(11) .
