#------------------------------------------------------------------------------
#$Date: 2015-07-08 23:12:21 +0300 (Wed, 08 Jul 2015) $
#$Revision: 141324 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/33/4343343.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_4343343
loop_
_publ_author_name
'Wang, Rongming'
'Zhang, Minghui'
'Liu, Xiaobin'
'Zhang, Liangliang'
'Kang, Zixi'
'Wang, Wen'
'Wang, Xiaoqing'
'Dai, Fangna'
'Sun, Daofeng'
_publ_section_title
;
 Tuning the Dimensionality of Interpenetration in a Pair of
 Framework-Catenation Isomers To Achieve Selective Adsorption of CO2 and
 Fluorescent Sensing of Metal Ions.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6084
_journal_page_last               6086
_journal_paper_doi               10.1021/acs.inorgchem.5b00934
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C15.89 H12.89 O4.17 Zn1.33'
_chemical_formula_sum            'C15.89 H12.89 O4.17 Zn1.33'
_chemical_formula_weight         357.64
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-31
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   29.706(2)
_cell_length_b                   29.706(2)
_cell_length_c                   7.8313(9)
_cell_measurement_reflns_used    694
_cell_measurement_temperature    290.25(10)
_cell_measurement_theta_max      66.3540
_cell_measurement_theta_min      5.1570
_cell_volume                     5984.8(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      290.25(10)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.8728
_diffrn_measured_fraction_theta_max 0.8027
_diffrn_measurement_details
;
  1 omega   16.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 41

  2 omega  -20.00   13.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 33

  3 omega   24.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   90.0000 73

  4 omega  -12.00   76.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   90.0000 88

  5 omega  100.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 77

  6 omega   42.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 30

  7 omega   37.00  130.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 93

  8 omega   39.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000    0.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0486342000
_diffrn_orient_matrix_UB_12      -0.0409978000
_diffrn_orient_matrix_UB_13      -0.0956773000
_diffrn_orient_matrix_UB_21      -0.0245180000
_diffrn_orient_matrix_UB_22      -0.0266700000
_diffrn_orient_matrix_UB_23      0.1710737000
_diffrn_orient_matrix_UB_31      -0.0248362000
_diffrn_orient_matrix_UB_32      0.0345170000
_diffrn_orient_matrix_UB_33      0.0184078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1841
_diffrn_reflns_av_unetI/netI     0.2143
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3205
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         5.16
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             3268
_refine_diff_density_max         4.168
_refine_diff_density_min         -2.460
_refine_diff_density_rms         0.545
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.516
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2078
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      2.279
_refine_ls_R_factor_all          0.4589
_refine_ls_R_factor_gt           0.3730
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7077
_refine_ls_wR_factor_ref         0.7553
_reflns_number_gt                891
_reflns_number_total             2078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00934_si_002.cif
_cod_data_source_block           lxb-5
_cod_depositor_comments
'Adding full bibliography for 4343342--4343343.cif.'
_cod_original_cell_volume        5984.9(10)
_cod_database_code               4343343
_chemical_oxdiff_formula         'C H O N Cd'
_reflns_odcompleteness_completeness 87.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-x, -y, -z'
11 'y, -x+y, -z'
12 'x-y, x, -z'
13 '-x+2/3, -y+1/3, -z+1/3'
14 'y+2/3, -x+y+1/3, -z+1/3'
15 'x-y+2/3, x+1/3, -z+1/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'
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
Zn1 Zn 0.4047(3) 0.7024(3) -0.2527(8) 0.059(3) Uani 1 1 d .
Zn2 Zn 0.3333 0.6667 -0.0829(17) 0.072(4) Uani 1 3 d S
O1 O 0.3333 0.6667 -0.3333 0.030(3) Uani 1 6 d SU
O2 O 0.3785(9) 0.7402(10) -0.020(3) 0.032(3) Uani 1 1 d U
O3 O 0.4197(9) 0.6478(9) -0.154(3) 0.029(3) Uani 1 1 d U
O4 O 0.3921(9) 0.3604(9) 0.072(3) 0.025(2) Uani 1 1 d U
O5 O 0.4260(9) 0.3164(9) 0.284(3) 0.025(2) Uani 1 1 d U
C1 C 0.3912(14) 0.6103(14) -0.083(4) 0.027(3) Uani 1 1 d U
C2 C 0.4151(14) 0.5867(14) 0.039(4) 0.026(3) Uani 1 1 d U
C3 C 0.4624(15) 0.5942(15) 0.024(5) 0.026(2) Uani 0.89 1 d PU
H3 H 0.4820 0.6138 -0.0683 0.032 Uiso 0.89 1 calc PR
C4 C 0.4851(14) 0.5761(13) 0.132(4) 0.025(2) Uani 1 1 d U
H4 H 0.5198 0.5856 0.1158 0.030 Uiso 1 1 calc R
C5 C 0.4595(14) 0.5460(14) 0.255(4) 0.025(2) Uani 1 1 d U
C6 C 0.4082(13) 0.5349(14) 0.283(4) 0.026(2) Uani 1 1 d U
H6 H 0.3868 0.5118 0.3664 0.031 Uiso 1 1 calc R
C7 C 0.3918(14) 0.5625(14) 0.172(4) 0.027(3) Uani 1 1 d U
H7 H 0.3614 0.5624 0.2003 0.032 Uiso 1 1 calc R
C8 C 0.4831(14) 0.5266(14) 0.381(4) 0.025(2) Uani 1 1 d U
C9 C 0.5121(14) 0.5522(14) 0.526(4) 0.024(3) Uani 1 1 d U
C10 C 0.4668(13) 0.4720(14) 0.363(4) 0.025(2) Uani 1 1 d U
C11 C 0.4338(14) 0.4430(13) 0.233(4) 0.025(2) Uani 1 1 d U
H11A H 0.4480 0.4619 0.1269 0.030 Uiso 1 1 calc R
H11B H 0.4008 0.4415 0.2514 0.030 Uiso 1 1 calc R
C12 C 0.4234(14) 0.3924(14) 0.207(4) 0.025(2) Uani 1 1 d U
C13 C 0.3723(13) 0.3828(14) -0.048(4) 0.025(2) Uani 1 1 d U
H13A H 0.3959 0.3970 -0.1430 0.038 Uiso 1 1 calc R
H13B H 0.3689 0.4098 0.0063 0.038 Uiso 1 1 calc R
H13C H 0.3389 0.3564 -0.0889 0.038 Uiso 1 1 calc R
C14 C 0.4411(14) 0.3673(13) 0.326(4) 0.025(2) Uani 1 1 d U
C15 C 0.4729(13) 0.3936(14) 0.447(4) 0.025(2) Uani 1 1 d U
H15 H 0.4862 0.3779 0.5178 0.030 Uiso 1 1 calc R
C16 C 0.4446(13) 0.2900(13) 0.383(4) 0.025(2) Uani 1 1 d U
H16A H 0.4292 0.2547 0.3441 0.038 Uiso 1 1 calc R
H16B H 0.4356 0.2904 0.5004 0.038 Uiso 1 1 calc R
H16C H 0.4817 0.3067 0.3719 0.038 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
Zn1 Zn1 Zn1 91.1(4) 14_454 15_554
Zn1 Zn1 Zn2 89.9(3) 15_554 .
Zn1 Zn1 Zn2 89.9(3) 14_454 .
Zn1 Zn1 O2 138.1(6) 14_454 .
Zn1 Zn1 O2 82.5(6) 15_554 .
Zn1 Zn1 O3 88.1(7) 14_454 15_554
Zn1 Zn1 O3 51.6(6) 15_554 15_554
Zn2 Zn1 O2 49.0(6) . .
Zn2 Zn1 O3 141.4(7) . 15_554
O1 Zn1 Zn1 54.98(9) . 14_454
O1 Zn1 Zn1 54.99(9) . 15_554
O1 Zn1 Zn2 54.9(3) . .
O1 Zn1 O2 89.0(6) . .
O1 Zn1 O3 93.9(6) . 15_554
O1 Zn1 O3 107.5(7) . .
O3 Zn1 Zn1 69.2(7) . 14_454
O3 Zn1 Zn1 159.8(7) . 15_554
O3 Zn1 Zn2 86.0(7) . .
O3 Zn1 O2 117.8(9) 15_554 .
O3 Zn1 O2 109.1(9) . .
O3 Zn1 O3 128.5(8) . 15_554
Zn1 Zn2 Zn1 89.1(4) 2_665 3_565
Zn1 Zn2 Zn1 89.1(4) 2_665 .
Zn1 Zn2 Zn1 89.1(4) 3_565 .
O1 Zn2 Zn1 54.1(3) . 2_665
O1 Zn2 Zn1 54.1(3) . 3_565
O1 Zn2 Zn1 54.1(3) . .
O1 Zn2 O2 104.5(8) . 3_565
O1 Zn2 O2 104.5(8) . .
O1 Zn2 O2 104.5(8) . 2_665
O2 Zn2 Zn1 70.7(7) 3_565 3_565
O2 Zn2 Zn1 157.6(9) 2_665 .
O2 Zn2 Zn1 70.7(7) . .
O2 Zn2 Zn1 81.3(7) 3_565 .
O2 Zn2 Zn1 157.6(9) 3_565 2_665
O2 Zn2 Zn1 70.7(7) 2_665 2_665
O2 Zn2 Zn1 81.3(7) . 2_665
O2 Zn2 Zn1 81.3(7) 2_665 3_565
O2 Zn2 Zn1 157.6(9) . 3_565
O2 Zn2 O2 113.9(6) . 3_565
O2 Zn2 O2 113.9(6) 2_665 .
O2 Zn2 O2 113.9(6) 2_665 3_565
Zn1 O1 Zn1 109.97(18) 2_665 3_565
Zn1 O1 Zn1 70.03(18) 14_454 .
Zn1 O1 Zn1 179.996(2) 13_564 .
Zn1 O1 Zn1 179.996(1) 15_554 3_565
Zn1 O1 Zn1 109.97(18) . 3_565
Zn1 O1 Zn1 70.03(18) 14_454 3_565
Zn1 O1 Zn1 70.03(18) 13_564 3_565
Zn1 O1 Zn1 70.03(18) 15_554 .
Zn1 O1 Zn1 109.97(18) 15_554 13_564
Zn1 O1 Zn1 70.02(18) 2_665 13_564
Zn1 O1 Zn1 70.02(18) 2_665 15_554
Zn1 O1 Zn1 180.0(3) 2_665 14_454
Zn1 O1 Zn1 109.97(18) 2_665 .
Zn1 O1 Zn1 109.98(18) 13_564 14_454
Zn1 O1 Zn1 109.98(18) 15_554 14_454
Zn1 O1 Zn2 71.03(18) 13_564 13_564
Zn1 O1 Zn2 71.03(18) 15_554 13_564
Zn1 O1 Zn2 108.96(18) 2_665 13_564
Zn1 O1 Zn2 108.97(18) 3_565 13_564
Zn1 O1 Zn2 108.97(18) . 13_564
Zn1 O1 Zn2 71.04(18) 14_454 13_564
Zn1 O1 Zn2 108.96(18) 13_564 .
Zn1 O1 Zn2 108.96(18) 15_554 .
Zn1 O1 Zn2 71.04(18) 2_665 .
Zn1 O1 Zn2 71.04(18) 3_565 .
Zn1 O1 Zn2 71.04(18) . .
Zn1 O1 Zn2 108.97(18) 14_454 .
Zn2 O1 Zn2 179.996(1) . 13_564
Zn2 O2 Zn1 60.3(7) . .
C1 O2 Zn1 99(2) 2_665 .
C1 O2 Zn2 135(2) 2_665 .
Zn1 O3 Zn1 59.2(6) . 14_454
C1 O3 Zn1 97(2) . 14_454
C1 O3 Zn1 127(3) . .
C12 O4 C13 118(3) . .
C14 O5 C16 119(3) . .
O2 C1 C2 116(3) 3_565 .
O3 C1 O2 103(3) . 3_565
O3 C1 C2 117(3) . .
C3 C2 C1 124(3) . .
C7 C2 C1 122(3) . .
C7 C2 C3 114(4) . .
C2 C3 C4 126(4) . .
C5 C4 C3 121(4) . .
C4 C5 C6 119(3) . .
C4 C5 C8 123(3) . .
C6 C5 C8 118(3) . .
C5 C6 C7 114(3) . .
C2 C7 C6 126(4) . .
C9 C8 C5 128(3) . .
C9 C8 C10 117(3) . .
C10 C8 C5 114(3) . .
C8 C9 C10 121(3) . 10_666
C8 C9 C15 119(3) . 10_666
C15 C9 C10 119(3) 10_666 10_666
C8 C10 C9 120(3) . 10_666
C11 C10 C8 121(3) . .
C11 C10 C9 119(3) . 10_666
C10 C11 C12 119(3) . .
O4 C12 C14 115(3) . .
C11 C12 O4 123(3) . .
C11 C12 C14 122(3) . .
O5 C14 C12 114(3) . .
C15 C14 O5 125(3) . .
C15 C14 C12 120(3) . .
C14 C15 C9 120(3) . 10_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Zn1 2.229(9) 14_454
Zn1 Zn1 2.229(9) 15_554
Zn1 Zn2 2.268(11) .
Zn1 O1 1.943(7) .
Zn1 O2 2.46(2) .
Zn1 O3 2.04(2) .
Zn1 O3 2.43(2) 15_554
Zn2 Zn1 2.268(10) 3_565
Zn2 Zn1 2.268(10) 2_665
Zn2 O1 1.961(13) .
Zn2 O2 1.97(2) 3_565
Zn2 O2 1.97(2) 2_665
Zn2 O2 1.97(2) .
O1 Zn1 1.942(7) 14_454
O1 Zn1 1.943(7) 3_565
O1 Zn1 1.943(7) 13_564
O1 Zn1 1.943(7) 15_554
O1 Zn1 1.943(7) 2_665
O1 Zn2 1.961(13) 13_564
O2 C1 1.19(4) 2_665
O3 Zn1 2.43(2) 14_454
O3 C1 1.15(4) .
O4 C12 1.42(4) .
O4 C13 1.44(3) .
O5 C14 1.38(4) .
O5 C16 1.40(4) .
C1 O2 1.19(4) 3_565
C1 C2 1.55(4) .
C2 C3 1.32(5) .
C2 C7 1.25(4) .
C3 C4 1.35(5) .
C4 C5 1.28(4) .
C5 C6 1.40(4) .
C5 C8 1.48(4) .
C6 C7 1.44(4) .
C8 C9 1.40(5) .
C8 C10 1.45(4) .
C9 C10 1.46(4) 10_666
C9 C15 1.45(5) 10_666
C10 C9 1.46(4) 10_666
C10 C11 1.38(5) .
C11 C12 1.39(4) .
C12 C14 1.44(4) .
C14 C15 1.29(4) .
C15 C9 1.45(5) 10_666
