#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:37:24 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179589 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/54/4505469.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_4505469
loop_
_publ_author_name
'Mu, Yajuan'
'Han, Gang'
'Li, Zhen'
'Liu, Xiaoting'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Effect of Organic Polycarboxylate Ligands on the Structures of a Series
 of Zinc(II) Coordination Polymers Based on a Conformational Bis-triazole
 Ligand
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1193
_journal_paper_doi               10.1021/cg201180u
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C56 H74 N12 O11 Zn2'
_chemical_formula_weight         1222.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.481(3)
_cell_length_b                   17.086(3)
_cell_length_c                   10.267(2)
_cell_measurement_reflns_used    5299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8247
_cell_measurement_theta_min      1.9834
_cell_volume                     2891.1(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.8406
_exptl_absorpt_correction_T_min  0.7998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2589
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0841
_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)+(0.1015P)²+1.0119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                2052
_reflns_number_total             2589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201180u_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4505469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
Zn1 Zn -0.04193(5) 0.2500 0.46888(8) 0.0534(4) Uani 1 2 d S
N1 N -0.0723(3) 0.1477(3) 0.5558(4) 0.0568(12) Uani 1 1 d .
N2 N -0.1261(4) 0.0293(4) 0.5826(7) 0.107(2) Uani 1 1 d .
N3 N -0.0572(3) 0.0350(3) 0.6504(5) 0.0632(13) Uani 1 1 d .
C1 C 0.1172(7) 0.2500 0.5342(12) 0.085(3) Uani 1 2 d S
C2 C 0.2103(4) 0.2500 0.5203(7) 0.0531(18) Uani 1 2 d S
C3 C 0.2416(3) 0.3233(3) 0.5930(6) 0.0627(15) Uani 1 1 d .
H3A H 0.2223 0.3702 0.5497 0.075 Uiso 1 1 calc R
H3B H 0.2211 0.3234 0.6815 0.075 Uiso 1 1 calc R
C4 C 0.3329(3) 0.3225(4) 0.5944(6) 0.0639(15) Uani 1 1 d .
H4 H 0.3528 0.3693 0.6393 0.077 Uiso 1 1 calc R
C5 C 0.3630(5) 0.2500 0.6651(10) 0.078(3) Uani 1 2 d S
H5B H 0.4219 0.2500 0.6677 0.094 Uiso 1 2 calc SR
H5A H 0.3431 0.2500 0.7540 0.094 Uiso 1 2 calc SR
C6 C 0.3649(4) 0.3223(4) 0.4523(6) 0.0708(17) Uani 1 1 d .
H6B H 0.3465 0.3691 0.4077 0.085 Uiso 1 1 calc R
H6A H 0.4238 0.3225 0.4527 0.085 Uiso 1 1 calc R
C7 C 0.3344(5) 0.2500 0.3805(7) 0.057(2) Uani 1 2 d S
C8 C 0.2413(5) 0.2500 0.3820(7) 0.060(2) Uani 1 2 d S
H8B H 0.2213 0.2960 0.3368 0.072 Uiso 0.50 1 calc PR
H8A H 0.2213 0.2040 0.3368 0.072 Uiso 0.50 1 calc PR
C9 C 0.3637(8) 0.2500 0.2388(10) 0.090(3) Uani 1 2 d S
C10 C -0.1323(4) 0.0980(5) 0.5284(7) 0.090(2) Uani 1 1 d .
H10 H -0.1755 0.1113 0.4745 0.108 Uiso 1 1 calc R
C11 C -0.0260(3) 0.1049(4) 0.6333(6) 0.0638(15) Uani 1 1 d .
H11 H 0.0222 0.1222 0.6707 0.077 Uiso 1 1 calc R
C12 C -0.0244(4) -0.0322(4) 0.7250(6) 0.0747(18) Uani 1 1 d .
H12A H 0.0270 -0.0479 0.6871 0.090 Uiso 1 1 calc R
H12B H -0.0615 -0.0760 0.7174 0.090 Uiso 1 1 calc R
C13 C -0.0116(3) -0.0140(3) 0.8678(6) 0.0603(15) Uani 1 1 d .
C14 C 0.0638(3) 0.0129(3) 0.9099(6) 0.0587(14) Uani 1 1 d .
C15 C 0.1330(4) 0.0291(4) 0.8197(7) 0.081(2) Uani 1 1 d .
H15B H 0.1441 0.0842 0.8187 0.121 Uiso 1 1 calc R
H15A H 0.1191 0.0120 0.7335 0.121 Uiso 1 1 calc R
H15C H 0.1802 0.0013 0.8491 0.121 Uiso 1 1 calc R
C16 C -0.0754(3) -0.0253(3) 0.9575(7) 0.0639(16) Uani 1 1 d .
C17 C -0.1588(4) -0.0512(4) 0.9080(7) 0.087(2) Uani 1 1 d .
H17B H -0.1613 -0.1074 0.9065 0.130 Uiso 1 1 calc R
H17A H -0.1671 -0.0313 0.8216 0.130 Uiso 1 1 calc R
H17C H -0.2002 -0.0313 0.9647 0.130 Uiso 1 1 calc R
O1 O 0.0770(5) 0.2500 0.4367(9) 0.108(2) Uani 1 2 d SU
O2 O 0.0833(4) 0.2500 0.6462(8) 0.114(3) Uani 1 2 d S
O3 O 0.3102(6) 0.2500 0.1460(9) 0.163(4) Uani 1 2 d S
O4 O 0.4300(5) 0.2500 0.2159(7) 0.160(5) Uani 1 2 d S
O5 O 0.0812(6) 0.2500 0.1444(8) 0.151(4) Uani 1 2 d S
H5WA H 0.0308 0.2500 0.1264 0.227 Uiso 1 2 d SR
H5WB H 0.1070 0.2500 0.0742 0.227 Uiso 1 2 d SR
O6 O 0.1699(14) 0.2500 0.9143(17) 0.157(8) Uani 0.50 2 d SP
H6WA H 0.2179 0.2500 0.9583 0.235 Uiso 0.50 2 d SPR
H6WB H 0.1781 0.2500 0.8311 0.235 Uiso 0.50 2 d SPR
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
O4 Zn1 O1 94.2(4) 6_556 .
O4 Zn1 N1 111.68(16) 6_556 .
O1 Zn1 N1 108.48(16) . .
O4 Zn1 N1 111.68(16) 6_556 8_565
O1 Zn1 N1 108.48(16) . 8_565
N1 Zn1 N1 119.3(3) . 8_565
C11 N1 C10 101.7(6) . .
C11 N1 Zn1 126.8(4) . .
C10 N1 Zn1 129.8(4) . .
C10 N2 N3 103.0(5) . .
C11 N3 N2 109.2(5) . .
C11 N3 C12 129.2(5) . .
N2 N3 C12 121.6(5) . .
O1 C1 O2 120.5(10) . .
O1 C1 C2 118.2(10) . .
O2 C1 C2 121.3(9) . .
C8 C2 C1 115.1(7) . .
C8 C2 C3 109.9(4) . .
C1 C2 C3 106.7(4) . .
C8 C2 C3 109.9(4) . 8_565
C1 C2 C3 106.7(4) . 8_565
C3 C2 C3 108.2(6) . 8_565
C4 C3 C2 109.3(5) . .
C4 C3 H3A 109.8 . .
C2 C3 H3A 109.8 . .
C4 C3 H3B 109.8 . .
C2 C3 H3B 109.8 . .
H3A C3 H3B 108.3 . .
C3 C4 C5 109.8(6) . .
C3 C4 C6 109.3(5) . .
C5 C4 C6 109.7(6) . .
C3 C4 H4 109.3 . .
C5 C4 H4 109.3 . .
C6 C4 H4 109.3 . .
C4 C5 C4 109.2(7) 8_565 .
C4 C5 H5B 109.8 8_565 .
C4 C5 H5B 109.8 . .
C4 C5 H5A 109.8 8_565 .
C4 C5 H5A 109.8 . .
H5B C5 H5A 108.3 . .
C7 C6 C4 110.2(5) . .
C7 C6 H6B 109.6 . .
C4 C6 H6B 109.6 . .
C7 C6 H6A 109.6 . .
C4 C6 H6A 109.6 . .
H6B C6 H6A 108.1 . .
C6 C7 C6 108.3(7) . 8_565
C6 C7 C9 110.8(4) . .
C6 C7 C9 110.8(4) 8_565 .
C6 C7 C8 109.0(4) . .
C6 C7 C8 109.0(4) 8_565 .
C9 C7 C8 108.9(7) . .
C2 C8 C7 110.4(6) . .
C2 C8 H8B 109.6 . .
C7 C8 H8B 109.6 . .
C2 C8 H8A 109.6 . .
C7 C8 H8A 109.6 . .
H8B C8 H8A 108.1 . .
O4 C9 O3 120.7(11) . .
O4 C9 C7 120.5(11) . .
O3 C9 C7 118.9(10) . .
N2 C10 N1 115.2(6) . .
N2 C10 H10 122.4 . .
N1 C10 H10 122.4 . .
N3 C11 N1 111.0(5) . .
N3 C11 H11 124.5 . .
N1 C11 H11 124.5 . .
N3 C12 C13 113.1(5) . .
N3 C12 H12A 109.0 . .
C13 C12 H12A 109.0 . .
N3 C12 H12B 109.0 . .
C13 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C14 C13 C16 120.5(6) . .
C14 C13 C12 119.5(5) . .
C16 C13 C12 120.0(6) . .
C16 C14 C13 118.5(5) 5_557 .
C16 C14 C15 118.2(5) 5_557 .
C13 C14 C15 123.3(6) . .
C14 C15 H15B 109.5 . .
C14 C15 H15A 109.5 . .
H15B C15 H15A 109.5 . .
C14 C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
C14 C16 C13 121.0(5) 5_557 .
C14 C16 C17 119.5(5) 5_557 .
C13 C16 C17 119.4(6) . .
C16 C17 H17B 109.5 . .
C16 C17 H17A 109.5 . .
H17B C17 H17A 109.5 . .
C16 C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
C1 O1 Zn1 114.0(8) . .
C9 O4 Zn1 115.8(9) . 6_656
H5WA O5 H5WB 108.0 . .
H6WA O6 H6WB 110.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.953(8) 6_556
Zn1 O1 1.988(8) .
Zn1 N1 2.025(5) .
Zn1 N1 2.025(5) 8_565
N1 C11 1.323(7) .
N1 C10 1.335(8) .
N2 C10 1.303(10) .
N2 N3 1.336(7) .
N3 C11 1.313(7) .
N3 C12 1.482(8) .
C1 O1 1.200(12) .
C1 O2 1.279(12) .
C1 C2 1.540(13) .
C2 C8 1.509(10) .
C2 C3 1.546(7) .
C2 C3 1.546(7) 8_565
C3 C4 1.505(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.519(8) .
C4 C6 1.551(8) .
C4 H4 0.9800 .
C5 C4 1.519(8) 8_565
C5 H5B 0.9700 .
C5 H5A 0.9700 .
C6 C7 1.524(8) .
C6 H6B 0.9700 .
C6 H6A 0.9700 .
C7 C6 1.524(8) 8_565
C7 C9 1.533(12) .
C7 C8 1.535(11) .
C8 H8B 0.9700 .
C8 H8A 0.9700 .
C9 O4 1.118(12) .
C9 O3 1.298(13) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.513(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.393(8) .
C13 C16 1.411(8) .
C14 C16 1.391(9) 5_557
C14 C15 1.495(8) .
C15 H15B 0.9600 .
C15 H15A 0.9600 .
C15 H15C 0.9600 .
C16 C14 1.391(9) 5_557
C16 C17 1.531(8) .
C17 H17B 0.9600 .
C17 H17A 0.9600 .
C17 H17C 0.9600 .
O4 Zn1 1.953(7) 6_656
O5 H5WA 0.8499 .
O5 H5WB 0.8376 .
O6 H6WA 0.9107 .
O6 H6WB 0.8641 .
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_4
O4 Zn1 N1 C11 132.2(5) 6_556 .
O1 Zn1 N1 C11 29.8(5) . .
N1 Zn1 N1 C11 -95.0(5) 8_565 .
O4 Zn1 N1 C10 -30.2(7) 6_556 .
O1 Zn1 N1 C10 -132.6(6) . .
N1 Zn1 N1 C10 102.6(6) 8_565 .
C10 N2 N3 C11 -0.4(8) . .
C10 N2 N3 C12 -177.7(6) . .
O1 C1 C2 C8 0.000(1) . .
O2 C1 C2 C8 180.000(2) . .
O1 C1 C2 C3 122.3(4) . .
O2 C1 C2 C3 -57.7(4) . .
O1 C1 C2 C3 -122.3(4) . 8_565
O2 C1 C2 C3 57.7(4) . 8_565
C8 C2 C3 C4 -60.1(6) . .
C1 C2 C3 C4 174.4(6) . .
C3 C2 C3 C4 60.0(7) 8_565 .
C2 C3 C4 C5 -60.9(7) . .
C2 C3 C4 C6 59.5(6) . .
C3 C4 C5 C4 60.7(8) . 8_565
C6 C4 C5 C4 -59.5(8) . 8_565
C3 C4 C6 C7 -60.1(7) . .
C5 C4 C6 C7 60.3(7) . .
C4 C6 C7 C6 -59.7(8) . 8_565
C4 C6 C7 C9 178.5(6) . .
C4 C6 C7 C8 58.7(7) . .
C1 C2 C8 C7 180.0 . .
C3 C2 C8 C7 59.5(4) . .
C3 C2 C8 C7 -59.5(4) 8_565 .
C6 C7 C8 C2 -59.0(4) . .
C6 C7 C8 C2 59.0(4) 8_565 .
C9 C7 C8 C2 180.0 . .
C6 C7 C9 O4 60.1(5) . .
C6 C7 C9 O4 -60.1(5) 8_565 .
C8 C7 C9 O4 180.0 . .
C6 C7 C9 O3 -119.9(5) . .
C6 C7 C9 O3 119.9(5) 8_565 .
C8 C7 C9 O3 0.0 . .
N3 N2 C10 N1 0.2(10) . .
C11 N1 C10 N2 0.0(9) . .
Zn1 N1 C10 N2 165.7(6) . .
N2 N3 C11 N1 0.4(7) . .
C12 N3 C11 N1 177.5(5) . .
C10 N1 C11 N3 -0.3(7) . .
Zn1 N1 C11 N3 -166.5(4) . .
C11 N3 C12 C13 59.7(8) . .
N2 N3 C12 C13 -123.5(7) . .
N3 C12 C13 C14 -92.7(6) . .
N3 C12 C13 C16 88.2(7) . .
C16 C13 C14 C16 2.5(9) . 5_557
C12 C13 C14 C16 -176.6(5) . 5_557
C16 C13 C14 C15 -177.6(5) . .
C12 C13 C14 C15 3.3(8) . .
C14 C13 C16 C14 -2.6(9) . 5_557
C12 C13 C16 C14 176.5(5) . 5_557
C14 C13 C16 C17 177.2(5) . .
C12 C13 C16 C17 -3.7(8) . .
O2 C1 O1 Zn1 0.000(2) . .
C2 C1 O1 Zn1 180.0 . .
O4 Zn1 O1 C1 180.000(1) 6_556 .
N1 Zn1 O1 C1 -65.49(15) . .
N1 Zn1 O1 C1 65.49(15) 8_565 .
O3 C9 O4 Zn1 0.0 . 6_656
C7 C9 O4 Zn1 180.0 . 6_656
