#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:21:01 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180035 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/29/7032955.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_7032955
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, 3.5C 4H, 0.5C 2H 0.5O, 13H 6.5O'
_chemical_formula_sum            'C60 H70 N12 O22 Zn2'
_chemical_formula_weight         1442.02
_chemical_name_common            'compound 3'
_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                112.0191(15)
_cell_angle_beta                 107.4532(15)
_cell_angle_gamma                98.2194(16)
_cell_formula_units_Z            1
_cell_length_a                   12.4881(8)
_cell_length_b                   13.2558(8)
_cell_length_c                   13.2738(8)
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.22
_cell_measurement_theta_min      2.44
_cell_volume                     1860.5(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0536
_diffrn_reflns_av_unetI/netI     0.0655
_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            24382
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_correction_T_min  0.7615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8536
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0710
_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)+(0.1046P)²+3.1540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                6662
_reflns_number_total             8536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02169j2.cif
_cod_data_source_block           ic15466
_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_database_code               7032955
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 0.22238(4) 0.48353(4) 0.49142(4) 0.02167(16) Uani 1 1 d . . .
O1 O 0.1374(3) -0.4273(2) 0.4270(3) 0.0276(6) Uani 1 1 d . . .
O2 O 0.3010(3) -0.2868(2) 0.5026(3) 0.0319(7) Uani 1 1 d . . .
O3 O 0.2630(3) 0.5550(2) 0.6611(3) 0.0283(6) Uani 1 1 d . . .
O4 O 0.3178(3) 0.3990(2) 0.6364(3) 0.0283(6) Uani 1 1 d . . .
N1 N 0.0816(3) 0.3397(3) 0.4126(3) 0.0262(7) Uani 1 1 d . . .
N2 N 0.1227(3) 0.0219(3) 0.4113(3) 0.0289(8) Uani 1 1 d . . .
H2 H 0.1920 0.0716 0.4412 0.035 Uiso 1 1 calc R . .
N3 N -0.0717(3) -0.0512(3) 0.3285(3) 0.0321(8) Uani 1 1 d . . .
N4 N 0.3295(3) 0.4366(3) 1.4057(3) 0.0239(7) Uani 1 1 d . . .
N5 N 0.3774(3) 0.4025(3) 1.0477(3) 0.0235(7) Uani 1 1 d . . .
H5 H 0.3917 0.3361 1.0265 0.028 Uiso 1 1 calc R . .
N6 N 0.3511(4) 0.5631(3) 1.1604(3) 0.0400(10) Uani 1 1 d . . .
C1 C -0.0274(4) 0.3438(4) 0.3622(4) 0.0315(10) Uani 1 1 d . . .
H1 H -0.0376 0.4140 0.3642 0.038 Uiso 1 1 calc R . .
C2 C -0.1240(4) 0.2519(4) 0.3085(5) 0.0366(11) Uani 1 1 d . . .
H2A H -0.1995 0.2582 0.2729 0.044 Uiso 1 1 calc R . .
C3 C -0.1104(4) 0.1494(4) 0.3065(4) 0.0327(10) Uani 1 1 d . . .
H3 H -0.1764 0.0842 0.2696 0.039 Uiso 1 1 calc R . .
C4 C 0.0017(4) 0.1432(3) 0.3594(4) 0.0273(9) Uani 1 1 d . . .
C5 C 0.0951(4) 0.2398(3) 0.4106(4) 0.0267(9) Uani 1 1 d . . .
H5A H 0.1718 0.2358 0.4459 0.032 Uiso 1 1 calc R . .
C6 C 0.0172(4) 0.0372(3) 0.3647(4) 0.0263(9) Uani 1 1 d . . .
C7 C 0.1003(4) -0.0867(3) 0.4025(4) 0.0253(9) Uani 1 1 d . . .
C8 C 0.1726(4) -0.1481(3) 0.4359(4) 0.0263(9) Uani 1 1 d . . .
H8 H 0.2554 -0.1166 0.4723 0.032 Uiso 1 1 calc R . .
C9 C 0.1191(4) -0.2578(3) 0.4142(4) 0.0235(8) Uani 1 1 d . . .
C10 C -0.0028(4) -0.3026(3) 0.3612(4) 0.0327(10) Uani 1 1 d . . .
H10 H -0.0368 -0.3783 0.3459 0.039 Uiso 1 1 calc R . .
C11 C -0.0752(4) -0.2412(4) 0.3304(5) 0.0380(11) Uani 1 1 d . . .
H11 H -0.1581 -0.2722 0.2965 0.046 Uiso 1 1 calc R . .
C12 C -0.0218(4) -0.1309(3) 0.3512(4) 0.0275(9) Uani 1 1 d . . .
C13 C 0.1924(4) -0.3273(3) 0.4512(4) 0.0234(8) Uani 1 1 d . . .
C14 C 0.3925(4) 0.3657(4) 1.4197(4) 0.0284(9) Uani 1 1 d . . .
H14 H 0.3971 0.3446 1.4815 0.034 Uiso 1 1 calc R . .
C15 C 0.4509(4) 0.3222(4) 1.3482(4) 0.0340(10) Uani 1 1 d . . .
H15 H 0.4942 0.2716 1.3604 0.041 Uiso 1 1 calc R . .
C16 C 0.4461(4) 0.3527(4) 1.2586(4) 0.0301(9) Uani 1 1 d . . .
H16 H 0.4851 0.3226 1.2077 0.036 Uiso 1 1 calc R . .
C17 C 0.3831(4) 0.4285(3) 1.2442(4) 0.0258(8) Uani 1 1 d . . .
C18 C 0.3254(4) 0.4675(3) 1.3194(4) 0.0246(8) Uani 1 1 d . . .
H18 H 0.2812 0.5182 1.3093 0.030 Uiso 1 1 calc R . .
C19 C 0.3717(4) 0.4662(3) 1.1516(4) 0.0262(8) Uani 1 1 d . . .
C20 C 0.3566(4) 0.4618(3) 0.9815(4) 0.0248(8) Uani 1 1 d . . .
C21 C 0.3488(3) 0.4368(3) 0.8685(3) 0.0229(8) Uani 1 1 d . . .
H21 H 0.3630 0.3696 0.8222 0.027 Uiso 1 1 calc R . .
C22 C 0.3195(4) 0.5135(3) 0.8252(4) 0.0249(8) Uani 1 1 d . . .
C23 C 0.3040(5) 0.6154(4) 0.8965(4) 0.0428(12) Uani 1 1 d . . .
H23 H 0.2853 0.6674 0.8654 0.051 Uiso 1 1 calc R . .
C24 C 0.3154(6) 0.6411(4) 1.0104(5) 0.0532(16) Uani 1 1 d . . .
H24 H 0.3063 0.7106 1.0585 0.064 Uiso 1 1 calc R . .
C25 C 0.3406(5) 0.5625(4) 1.0533(4) 0.0361(11) Uani 1 1 d . . .
C26 C 0.3008(4) 0.4870(3) 0.7011(4) 0.0249(8) Uani 1 1 d . . .
O5 O 0.5782(4) 0.2329(3) 0.6290(4) 0.0549(10) Uani 1 1 d . . .
H5B H 0.6060 0.2945 0.6943 0.082 Uiso 1 1 d R . .
H5C H 0.6147 0.2399 0.5859 0.082 Uiso 1 1 d R . .
O6 O 0.3966(6) 0.1858(4) 0.9719(4) 0.0871(17) Uani 1 1 d . . .
H6A H 0.3576 0.1569 0.9005 0.131 Uiso 1 1 d R . .
H6B H 0.4702 0.1953 0.9889 0.131 Uiso 1 1 d R . .
O7 O 0.3133(3) 0.0918(3) 0.7282(3) 0.0402(8) Uani 1 1 d . . .
H7B H 0.2385 0.0758 0.7039 0.060 Uiso 1 1 d R . .
H7A H 0.3370 0.1281 0.6936 0.060 Uiso 1 1 d R . .
O8 O 0.3454(3) 0.1873(3) 0.5815(3) 0.0484(9) Uani 1 1 d . . .
H8A H 0.3289 0.2480 0.5940 0.073 Uiso 1 1 d R . .
H8B H 0.4218 0.2006 0.6115 0.073 Uiso 1 1 d R . .
O9 O 0.5823(4) 1.0833(4) 0.2920(4) 0.0813(16) Uani 1 1 d . . .
H9A H 0.6233 1.0375 0.2962 0.122 Uiso 1 1 d R . .
H9B H 0.6080 1.1428 0.3584 0.122 Uiso 1 1 d R . .
O10 O 0.5635(6) 1.1173(6) 0.0920(7) 0.119(2) Uani 1 1 d . . .
H10A H 0.6042 1.0795 0.1221 0.178 Uiso 1 1 d R . .
H10B H 0.5091 1.1214 0.1221 0.178 Uiso 1 1 d R . .
O11 O 0.3749(14) 0.9542(14) 0.308(2) 0.172(6) Uani 0.50 1 d P A -1
O12 O 0.2235(15) 0.9112(14) 0.159(2) 0.172(6) Uani 0.50 1 d PD B 2
H12 H 0.2844 0.9023 0.1992 0.258 Uiso 0.50 1 d PR B 2
C27 C 0.241(3) 0.954(3) 0.078(3) 0.25(2) Uani 0.50 1 d PD B 2
H27A H 0.1727 0.9785 0.0472 0.376 Uiso 0.50 1 calc PR B 2
H27B H 0.2500 0.8946 0.0132 0.376 Uiso 0.50 1 calc PR B 2
H27C H 0.3114 1.0195 0.1198 0.376 Uiso 0.50 1 calc PR B 2
C28 C 0.9621(18) 0.6141(18) 0.9574(17) 0.121(6) Uani 0.50 1 d PDU C -1
C29 C 0.9220(15) 0.6791(18) 1.0383(18) 0.119(6) Uani 0.50 1 d PDU C -1
H29A H 0.9167 0.6566 1.0971 0.142 Uiso 0.50 1 calc PR C -1
C30 C 0.8892(18) 0.7741(17) 1.0399(14) 0.115(6) Uani 0.50 1 d PDU C -1
H30A H 0.8568 0.8136 1.0937 0.138 Uiso 0.50 1 calc PR C -1
C31 C 0.9055(14) 0.8074(17) 0.9617(14) 0.114(5) Uani 0.50 1 d PDU C -1
H31A H 0.8878 0.8744 0.9605 0.137 Uiso 0.50 1 calc PR C -1
C32 C 0.9475(18) 0.7452(19) 0.8834(17) 0.123(6) Uani 0.50 1 d PDU C -1
H32A H 0.9531 0.7698 0.8261 0.148 Uiso 0.50 1 calc PR C -1
C33 C 0.984(2) 0.648(2) 0.8781(17) 0.128(6) Uani 0.50 1 d PDU C -1
H33A H 1.0188 0.6106 0.8260 0.154 Uiso 0.50 1 calc PR C -1
C34 C 0.995(3) 0.508(2) 0.950(2) 0.144(8) Uani 0.50 1 d PDU C -1
H34A H 1.0541 0.4993 0.9159 0.216 Uiso 0.50 1 calc PR C -1
H34B H 0.9250 0.4419 0.9009 0.216 Uiso 0.50 1 calc PR C -1
H34C H 1.0263 0.5125 1.0295 0.216 Uiso 0.50 1 calc PR C -1
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(12) . 1_565
O3 Zn N4 127.66(13) . 1_554
O1 Zn N4 107.89(13) 1_565 1_554
O3 Zn N1 109.59(13) . .
O1 Zn N1 95.93(13) 1_565 .
N4 Zn N1 103.91(14) 1_554 .
C13 O1 Zn 119.1(3) . 1_545
C26 O3 Zn 107.6(3) . .
C1 N1 C5 117.9(4) . .
C1 N1 Zn 120.2(3) . .
C5 N1 Zn 121.8(3) . .
C6 N2 C7 106.7(3) . .
C6 N3 C12 105.0(3) . .
C14 N4 C18 118.2(4) . .
C14 N4 Zn 123.9(3) . 1_556
C18 N4 Zn 117.3(3) . 1_556
C19 N5 C20 106.5(3) . .
C19 N6 C25 104.6(4) . .
N1 C1 C2 123.2(4) . .
C1 C2 C3 118.9(4) . .
C2 C3 C4 119.0(4) . .
C5 C4 C3 118.4(4) . .
C5 C4 C6 121.7(4) . .
C3 C4 C6 119.8(4) . .
N1 C5 C4 122.5(4) . .
N3 C6 N2 113.3(3) . .
N3 C6 C4 122.5(4) . .
N2 C6 C4 124.2(4) . .
N2 C7 C8 132.7(4) . .
N2 C7 C12 105.3(3) . .
C8 C7 C12 122.1(4) . .
C7 C8 C9 117.3(4) . .
C8 C9 C10 120.6(4) . .
C8 C9 C13 119.8(4) . .
C10 C9 C13 119.5(3) . .
C11 C10 C9 122.4(4) . .
C10 C11 C12 117.2(4) . .
N3 C12 C7 109.8(3) . .
N3 C12 C11 129.9(4) . .
C7 C12 C11 120.3(4) . .
O2 C13 O1 123.5(4) . .
O2 C13 C9 120.3(3) . .
O1 C13 C9 116.2(4) . .
N4 C14 C15 122.6(4) . .
C14 C15 C16 119.5(4) . .
C15 C16 C17 118.8(4) . .
C18 C17 C16 118.0(4) . .
C18 C17 C19 118.5(4) . .
C16 C17 C19 123.4(4) . .
N4 C18 C17 122.8(4) . .
N6 C19 N5 113.8(4) . .
N6 C19 C17 123.3(4) . .
N5 C19 C17 122.9(4) . .
N5 C20 C21 132.1(4) . .
N5 C20 C25 105.5(4) . .
C21 C20 C25 122.4(4) . .
C20 C21 C22 117.4(4) . .
C21 C22 C23 120.8(4) . .
C21 C22 C26 119.8(4) . .
C23 C22 C26 119.3(4) . .
C24 C23 C22 121.3(4) . .
C23 C24 C25 118.3(4) . .
N6 C25 C24 130.7(4) . .
N6 C25 C20 109.5(4) . .
C24 C25 C20 119.7(4) . .
O4 C26 O3 121.1(4) . .
O4 C26 C22 121.0(4) . .
O3 C26 C22 117.9(4) . .
C33 C28 C29 121(2) . .
C33 C28 C34 112.9(18) . .
C29 C28 C34 126(2) . .
C30 C29 C28 125(2) . .
C31 C30 C29 116(2) . .
C30 C31 C32 120(2) . .
C31 C32 C33 127(2) . .
C28 C33 C32 112(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O3 1.950(3) .
Zn O1 1.957(3) 1_565
Zn N4 2.022(3) 1_554
Zn N1 2.064(4) .
O1 C13 1.273(5) .
O1 Zn 1.957(3) 1_545
O2 C13 1.247(5) .
O3 C26 1.283(5) .
O4 C26 1.255(5) .
N1 C1 1.343(5) .
N1 C5 1.350(5) .
N2 C6 1.357(5) .
N2 C7 1.380(5) .
N3 C6 1.313(5) .
N3 C12 1.382(5) .
N4 C14 1.339(5) .
N4 C18 1.344(5) .
N4 Zn 2.022(3) 1_556
N5 C19 1.351(5) .
N5 C20 1.377(5) .
N6 C19 1.315(5) .
N6 C25 1.384(6) .
C1 C2 1.364(6) .
C2 C3 1.386(6) .
C3 C4 1.394(6) .
C4 C5 1.381(6) .
C4 C6 1.471(5) .
C7 C8 1.383(5) .
C7 C12 1.398(6) .
C8 C9 1.392(5) .
C9 C10 1.396(6) .
C9 C13 1.496(5) .
C10 C11 1.373(6) .
C11 C12 1.403(6) .
C14 C15 1.374(6) .
C15 C16 1.381(6) .
C16 C17 1.395(6) .
C17 C18 1.391(6) .
C17 C19 1.468(5) .
C20 C21 1.379(5) .
C20 C25 1.402(6) .
C21 C22 1.385(5) .
C22 C23 1.408(6) .
C22 C26 1.484(6) .
C23 C24 1.375(7) .
C24 C25 1.393(6) .
O12 C27 1.445(18) .
C28 C33 1.367(17) .
C28 C29 1.378(16) .
C28 C34 1.501(18) .
C29 C30 1.374(17) .
C30 C31 1.325(16) .
C31 C32 1.358(16) .
C32 C33 1.411(17) .
