#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:27:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180080 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052611.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_7052611
loop_
_publ_author_name
'Lee, Yu Jin'
'Kim, Eun Young'
'Kim, Soo Hyun'
'Jang, Seung Pyo'
'Lee, Tae Geum'
'Kim, Cheal'
'Kim, Sung-Jin'
'Kim, Youngmee'
_publ_section_title
;
 Synthesis, crystal structures, photoluminescence, and catalytic
 reactivity of novel coordination polymers (0-D, 1-D, 2-D to 3-D)
 constructed from cis-1,2-cyclohexanedicarboxylic acid and various
 bipyridyl ligands
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              833
_journal_paper_doi               10.1039/c0nj00869a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C28 H36 N2 O10 Zn2'
_chemical_formula_weight         691.33
_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           SHELXTL
_cell_angle_alpha                114.959(8)
_cell_angle_beta                 97.225(9)
_cell_angle_gamma                93.347(8)
_cell_formula_units_Z            1
_cell_length_a                   6.167(3)
_cell_length_b                   12.715(7)
_cell_length_c                   13.095(7)
_cell_measurement_reflns_used    947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      2.98
_cell_volume                     916.4(8)
_computing_cell_refinement       'Bruker SMART'
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1179
_diffrn_reflns_av_sigmaI/netI    0.1968
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5001
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.650
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1266P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2512
_refine_ls_wR_factor_ref         0.2633
_reflns_number_gt                1826
_reflns_number_total             3496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00869a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        916.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052611
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
Zn1 Zn 0.53301(17) 0.59375(8) 0.96439(10) 0.0336(4) Uani 1 1 d . . .
O11 O 0.6917(10) 0.4729(5) 0.8559(5) 0.0395(16) Uani 1 1 d . . .
O12 O 0.6492(10) 0.3312(5) 0.9138(6) 0.0418(17) Uani 1 1 d . . .
O13 O 1.2215(10) 0.3979(5) 0.9033(6) 0.0460(17) Uani 1 1 d . . .
O14 O 1.2644(10) 0.5299(5) 0.8356(6) 0.0472(17) Uani 1 1 d . . .
N21 N 0.6868(12) 0.7404(6) 0.9638(7) 0.038(2) Uani 1 1 d . . .
C11 C 0.7129(13) 0.3708(7) 0.8457(8) 0.036(2) Uani 1 1 d . . .
C12 C 0.8179(14) 0.2939(7) 0.7486(8) 0.035(2) Uani 1 1 d . . .
H12 H 0.7034 0.2655 0.6807 0.041 Uiso 1 1 calc R . .
C13 C 1.0077(14) 0.3649(8) 0.7251(8) 0.037(2) Uani 1 1 d U . .
H13 H 0.9425 0.4183 0.6973 0.044 Uiso 1 1 calc R . .
C14 C 1.1290(19) 0.2821(9) 0.6341(10) 0.064(3) Uani 1 1 d . . .
H14A H 1.0354 0.2546 0.5603 0.077 Uiso 1 1 calc R . .
H14B H 1.2606 0.3263 0.6320 0.077 Uiso 1 1 calc R . .
C15 C 1.1955(17) 0.1770(10) 0.6502(11) 0.066(3) Uani 1 1 d . . .
H15A H 1.3032 0.2028 0.7194 0.079 Uiso 1 1 calc R . .
H15B H 1.2637 0.1284 0.5864 0.079 Uiso 1 1 calc R . .
C16 C 0.9934(17) 0.1038(9) 0.6587(10) 0.062(3) Uani 1 1 d . . .
H16A H 0.8870 0.0755 0.5888 0.074 Uiso 1 1 calc R . .
H16B H 1.0399 0.0368 0.6689 0.074 Uiso 1 1 calc R . .
C17 C 0.8880(17) 0.1803(8) 0.7600(10) 0.054(3) Uani 1 1 d . . .
H17A H 0.9917 0.2036 0.8301 0.065 Uiso 1 1 calc R . .
H17B H 0.7592 0.1357 0.7641 0.065 Uiso 1 1 calc R . .
C18 C 1.1730(14) 0.4336(8) 0.8277(9) 0.039(2) Uani 1 1 d . . .
C21 C 0.6313(16) 0.8464(8) 1.0276(10) 0.051(3) Uani 1 1 d . . .
H21 H 0.5075 0.8504 1.0623 0.061 Uiso 1 1 calc R . .
C22 C 0.7482(16) 0.9487(8) 1.0439(10) 0.053(3) Uani 1 1 d . . .
H22 H 0.7035 1.0199 1.0891 0.064 Uiso 1 1 calc R . .
C23 C 0.9341(15) 0.9461(7) 0.9930(9) 0.042(3) Uani 1 1 d . . .
C24 C 0.9954(17) 0.8345(8) 0.9287(10) 0.057(3) Uani 1 1 d . . .
H24 H 1.1214 0.8270 0.8952 0.069 Uiso 1 1 calc R . .
C25 C 0.8634(17) 0.7366(8) 0.9166(10) 0.057(3) Uani 1 1 d . . .
H25 H 0.9027 0.6635 0.8723 0.069 Uiso 1 1 calc R . .
O1S O 0.605(4) 0.178(2) 0.252(2) 0.129(8) Uani 0.50 1 d PDU . .
C1S C 0.500(6) 0.139(3) 0.332(3) 0.121(11) Uani 0.50 1 d PDU . .
O2S O 0.094(2) 0.6131(14) 0.6551(14) 0.071(4) Uani 0.50 1 d PDU . .
H2S H 0.0327 0.5676 0.5907 0.106 Uiso 0.50 1 calc PR . .
C2S C 0.328(3) 0.594(3) 0.670(3) 0.110(10) Uani 0.50 1 d PDU . .
H2S1 H 0.3639 0.5426 0.5976 0.165 Uiso 0.50 1 calc PR . .
H2S2 H 0.3528 0.5599 0.7226 0.165 Uiso 0.50 1 calc PR . .
H2S3 H 0.4198 0.6677 0.6994 0.165 Uiso 0.50 1 calc PR . .
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
_geom_angle_publ_flag
O12 Zn1 O11 160.3(2) 2_667 . ?
O12 Zn1 N21 99.4(3) 2_667 . ?
O11 Zn1 N21 99.3(3) . . ?
O12 Zn1 O14 93.4(3) 2_667 1_455 ?
O11 Zn1 O14 86.5(3) . 1_455 ?
N21 Zn1 O14 108.3(3) . 1_455 ?
O12 Zn1 O13 86.5(3) 2_667 2_767 ?
O11 Zn1 O13 86.9(3) . 2_767 ?
N21 Zn1 O13 91.6(3) . 2_767 ?
O14 Zn1 O13 159.8(2) 1_455 2_767 ?
O12 Zn1 Zn1 80.42(18) 2_667 2_667 ?
O11 Zn1 Zn1 79.91(18) . 2_667 ?
N21 Zn1 Zn1 157.0(2) . 2_667 ?
O14 Zn1 Zn1 94.58(19) 1_455 2_667 ?
O13 Zn1 Zn1 65.45(18) 2_767 2_667 ?
C11 O11 Zn1 128.4(6) . . ?
C11 O12 Zn1 127.2(6) . 2_667 ?
C18 O13 Zn1 145.1(6) . 2_767 ?
C18 O14 Zn1 110.3(7) . 1_655 ?
C25 N21 C21 117.5(7) . . ?
C25 N21 Zn1 121.2(6) . . ?
C21 N21 Zn1 120.4(6) . . ?
O11 C11 O12 123.6(8) . . ?
O11 C11 C12 117.2(8) . . ?
O12 C11 C12 119.2(8) . . ?
C11 C12 C13 111.7(7) . . ?
C11 C12 C17 113.0(8) . . ?
C13 C12 C17 113.9(7) . . ?
C11 C12 H12 105.8 . . ?
C13 C12 H12 105.8 . . ?
C17 C12 H12 105.8 . . ?
C18 C13 C14 107.3(8) . . ?
C18 C13 C12 112.8(8) . . ?
C14 C13 C12 110.5(7) . . ?
C18 C13 H13 108.7 . . ?
C14 C13 H13 108.7 . . ?
C12 C13 H13 108.7 . . ?
C15 C14 C13 115.9(10) . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 C16 111.3(9) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 109.2(8) . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C16 C17 C12 111.3(9) . . ?
C16 C17 H17A 109.4 . . ?
C12 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C12 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
O13 C18 O14 122.1(9) . . ?
O13 C18 C13 121.3(8) . . ?
O14 C18 C13 116.6(9) . . ?
N21 C21 C22 123.2(9) . . ?
N21 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 120.0(8) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 116.5(8) . . ?
C22 C23 C23 122.4(10) . 2_777 ?
C24 C23 C23 121.0(10) . 2_777 ?
C25 C24 C23 118.5(9) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N21 C25 C24 124.2(9) . . ?
N21 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O12 2.002(6) 2_667 ?
Zn1 O11 2.006(6) . ?
Zn1 N21 2.046(7) . ?
Zn1 O14 2.057(7) 1_455 ?
Zn1 O13 2.115(7) 2_767 ?
Zn1 Zn1 2.929(2) 2_667 ?
O11 C11 1.263(10) . ?
O12 C11 1.284(11) . ?
O12 Zn1 2.002(6) 2_667 ?
O13 C18 1.263(12) . ?
O13 Zn1 2.115(7) 2_767 ?
O14 C18 1.275(10) . ?
O14 Zn1 2.057(7) 1_655 ?
N21 C25 1.312(11) . ?
N21 C21 1.344(11) . ?
C11 C12 1.491(12) . ?
C12 C13 1.576(12) . ?
C12 C17 1.591(13) . ?
C12 H12 0.9800 . ?
C13 C18 1.472(13) . ?
C13 C14 1.532(13) . ?
C13 H13 0.9800 . ?
C14 C15 1.509(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.555(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.526(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C21 C22 1.369(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.414(12) . ?
C23 C23 1.481(16) 2_777 ?
C24 C25 1.387(12) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O1S C1S 1.528(18) . ?
O2S C2S 1.480(2) . ?
O2S H2S 0.8200 . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 Zn1 O11 C11 -3.2(13) 2_667 . . . ?
N21 Zn1 O11 C11 158.5(7) . . . . ?
O14 Zn1 O11 C11 -93.5(8) 1_455 . . . ?
O13 Zn1 O11 C11 67.4(7) 2_767 . . . ?
Zn1 Zn1 O11 C11 1.8(7) 2_667 . . . ?
O12 Zn1 N21 C25 163.2(8) 2_667 . . . ?
O11 Zn1 N21 C25 -10.6(9) . . . . ?
O14 Zn1 N21 C25 -100.0(9) 1_455 . . . ?
O13 Zn1 N21 C25 76.5(9) 2_767 . . . ?
Zn1 Zn1 N21 C25 75.5(11) 2_667 . . . ?
O12 Zn1 N21 C21 -5.9(8) 2_667 . . . ?
O11 Zn1 N21 C21 -179.7(8) . . . . ?
O14 Zn1 N21 C21 90.9(8) 1_455 . . . ?
O13 Zn1 N21 C21 -92.6(8) 2_767 . . . ?
Zn1 Zn1 N21 C21 -93.6(9) 2_667 . . . ?
Zn1 O11 C11 O12 -6.8(13) . . . . ?
Zn1 O11 C11 C12 173.1(5) . . . . ?
Zn1 O12 C11 O11 9.5(13) 2_667 . . . ?
Zn1 O12 C11 C12 -170.5(6) 2_667 . . . ?
O11 C11 C12 C13 36.4(11) . . . . ?
O12 C11 C12 C13 -143.6(8) . . . . ?
O11 C11 C12 C17 166.4(8) . . . . ?
O12 C11 C12 C17 -13.7(11) . . . . ?
C11 C12 C13 C18 53.7(11) . . . . ?
C17 C12 C13 C18 -75.8(10) . . . . ?
C11 C12 C13 C14 173.8(8) . . . . ?
C17 C12 C13 C14 44.3(11) . . . . ?
C18 C13 C14 C15 75.9(11) . . . . ?
C12 C13 C14 C15 -47.5(12) . . . . ?
C13 C14 C15 C16 56.1(14) . . . . ?
C14 C15 C16 C17 -59.6(14) . . . . ?
C15 C16 C17 C12 57.3(13) . . . . ?
C11 C12 C17 C16 179.7(8) . . . . ?
C13 C12 C17 C16 -51.5(11) . . . . ?
Zn1 O13 C18 O14 -24.8(16) 2_767 . . . ?
Zn1 O13 C18 C13 154.9(7) 2_767 . . . ?
Zn1 O14 C18 O13 12.0(10) 1_655 . . . ?
Zn1 O14 C18 C13 -167.8(6) 1_655 . . . ?
C14 C13 C18 O13 -89.3(10) . . . . ?
C12 C13 C18 O13 32.7(12) . . . . ?
C14 C13 C18 O14 90.5(10) . . . . ?
C12 C13 C18 O14 -147.6(8) . . . . ?
C25 N21 C21 C22 0.8(17) . . . . ?
Zn1 N21 C21 C22 170.3(9) . . . . ?
N21 C21 C22 C23 0.2(18) . . . . ?
C21 C22 C23 C24 -2.0(17) . . . . ?
C21 C22 C23 C23 179.5(12) . . . 2_777 ?
C22 C23 C24 C25 2.7(17) . . . . ?
C23 C23 C24 C25 -178.8(13) 2_777 . . . ?
C21 N21 C25 C24 0.1(18) . . . . ?
Zn1 N21 C25 C24 -169.3(9) . . . . ?
C23 C24 C25 N21 -1.8(19) . . . . ?
