#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209073.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_7209073
loop_
_publ_author_name
'Zhu, Xia'
'Chen, Qian'
'Yang, Zhi'
'Li, Bao-Long'
'Li, Hai-Yan'
_publ_section_title
;
 Tuning zinc(ii) coordination polymers based on
 bis(1,2,4-triazol-1-yl)ethane and 5-substituted
 1,3-benzenedicarboxylates: syntheses, structures and properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              471
_journal_paper_doi               10.1039/c2ce26515j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C30 H31 N12 O16.5 Zn3'
_chemical_formula_weight         1019.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 104.683(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.860(2)
_cell_length_b                   9.6438(10)
_cell_length_c                   23.297(3)
_cell_measurement_reflns_used    7928
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3881.6(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_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      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10897
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.7607
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.788
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4413
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0688
_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)+(0.0776P)²+3.7388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                3054
_reflns_number_total             4413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26515j.txt
_cod_data_source_block           Zn-bte-btc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C30 H31 N12 O16.50 Zn3'
_cod_database_code               7209073
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.5000 0.68838(9) 0.7500 0.0257(2) Uani 1 2 d S
Zn2 Zn 0.71594(4) 0.54899(7) 0.48528(3) 0.0246(2) Uani 1 1 d .
O1 O 0.8005(2) 0.5564(4) 0.44493(17) 0.0270(9) Uani 1 1 d .
O2 O 0.8236(2) 0.3535(4) 0.48868(18) 0.0325(9) Uani 1 1 d .
O3 O 1.0809(2) 0.1348(4) 0.50618(18) 0.0331(10) Uani 1 1 d .
O4 O 1.1557(2) 0.2099(4) 0.45016(18) 0.0338(10) Uani 1 1 d .
O5 O 1.0713(2) 0.6070(6) 0.3128(2) 0.0508(13) Uani 1 1 d .
O6 O 0.9703(2) 0.7277(4) 0.31908(16) 0.0313(9) Uani 1 1 d .
O7 O 0.6477(2) 0.3866(4) 0.44976(17) 0.0280(9) Uani 1 1 d D
H1W H 0.650(4) 0.311(4) 0.468(2) 0.034 Uiso 1 1 d D
H2W H 0.6016(15) 0.408(6) 0.435(3) 0.034 Uiso 1 1 d D
O8 O 0.5054(2) 0.5747(4) 0.59170(18) 0.0341(10) Uani 1 1 d D
H3W H 0.527(3) 0.640(5) 0.615(2) 0.041 Uiso 1 1 d D
H4W H 0.524(3) 0.583(6) 0.5619(16) 0.041 Uiso 1 1 d D
O9 O 1.0000 0.3166(12) 0.2500 0.053(4) Uani 0.50 2 d SP
N1 N 0.6557(3) 0.3734(5) 0.7452(2) 0.0332(12) Uani 1 1 d .
N2 N 0.6857(3) 0.3967(6) 0.8044(2) 0.0425(14) Uani 1 1 d .
N3 N 0.5865(3) 0.5416(5) 0.7670(2) 0.0321(11) Uani 1 1 d .
N4 N 0.7546(3) 0.4203(5) 0.6575(2) 0.0304(11) Uani 1 1 d .
N5 N 0.7428(3) 0.5562(5) 0.6685(2) 0.0371(12) Uani 1 1 d .
N6 N 0.7408(3) 0.5232(5) 0.57319(19) 0.0257(10) Uani 1 1 d .
C1 C 0.6907(4) 0.2675(6) 0.7152(3) 0.0396(15) Uani 1 1 d .
H1A H 0.6544 0.2435 0.6774 0.048 Uiso 1 1 calc R
H1B H 0.7003 0.1837 0.7397 0.048 Uiso 1 1 calc R
C2 C 0.7654(4) 0.3158(7) 0.7036(3) 0.0440(17) Uani 1 1 d .
H2A H 0.7984 0.3538 0.7404 0.053 Uiso 1 1 calc R
H2B H 0.7923 0.2360 0.6921 0.053 Uiso 1 1 calc R
C3 C 0.6419(4) 0.4982(7) 0.8154(3) 0.0378(15) Uani 1 1 d .
H3A H 0.6483 0.5373 0.8534 0.045 Uiso 1 1 calc R
C4 C 0.5975(4) 0.4599(6) 0.7241(3) 0.0339(14) Uani 1 1 d .
H4A H 0.5683 0.4629 0.6844 0.041 Uiso 1 1 calc R
C5 C 0.7341(3) 0.6140(6) 0.6157(3) 0.0336(14) Uani 1 1 d .
H5A H 0.7244 0.7090 0.6086 0.040 Uiso 1 1 calc R
C6 C 0.7538(3) 0.4021(6) 0.6016(2) 0.0283(12) Uani 1 1 d .
H6A H 0.7613 0.3169 0.5842 0.034 Uiso 1 1 calc R
C7 C 0.9143(3) 0.4393(5) 0.4378(2) 0.0227(11) Uani 1 1 d .
C8 C 0.9673(3) 0.3347(6) 0.4595(2) 0.0234(11) Uani 1 1 d .
H8A H 0.9564 0.2688 0.4860 0.028 Uiso 1 1 calc R
C9 C 1.0360(3) 0.3263(6) 0.4425(2) 0.0260(12) Uani 1 1 d .
C10 C 1.0511(3) 0.4206(6) 0.4019(2) 0.0277(12) Uani 1 1 d .
H10A H 1.0972 0.4136 0.3896 0.033 Uiso 1 1 calc R
C11 C 0.9982(3) 0.5260(6) 0.3792(2) 0.0254(12) Uani 1 1 d .
C12 C 0.9299(3) 0.5362(6) 0.3975(2) 0.0249(12) Uani 1 1 d .
H12A H 0.8944 0.6078 0.3829 0.030 Uiso 1 1 calc R
C13 C 0.8419(3) 0.4485(6) 0.4587(2) 0.0228(11) Uani 1 1 d .
C14 C 1.0934(3) 0.2160(6) 0.4689(2) 0.0271(12) Uani 1 1 d .
C15 C 1.0158(3) 0.6255(6) 0.3345(2) 0.0308(13) Uani 1 1 d .
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
O6 Zn1 O6 132.0(2) 8_466 7_666
O6 Zn1 N3 95.42(18) 8_466 2_656
O6 Zn1 N3 117.71(18) 7_666 2_656
O6 Zn1 N3 117.71(18) 8_466 .
O6 Zn1 N3 95.42(18) 7_666 .
N3 Zn1 N3 93.1(3) 2_656 .
O4 Zn2 O1 100.32(16) 3_455 .
O4 Zn2 N6 119.04(18) 3_455 .
O1 Zn2 N6 119.69(17) . .
O4 Zn2 O7 103.47(17) 3_455 .
O1 Zn2 O7 106.69(16) . .
N6 Zn2 O7 106.06(17) . .
C13 O1 Zn2 108.5(3) . .
C14 O4 Zn2 109.0(3) . 3_545
C15 O6 Zn1 105.1(4) . 7_666
Zn2 O7 H1W 121(4) . .
Zn2 O7 H2W 114(4) . .
H1W O7 H2W 110(6) . .
H3W O8 H4W 104(3) . .
C4 N1 N2 109.9(5) . .
C4 N1 C1 130.6(5) . .
N2 N1 C1 119.4(5) . .
C3 N2 N1 102.7(5) . .
C4 N3 C3 103.1(5) . .
C4 N3 Zn1 120.7(4) . .
C3 N3 Zn1 136.2(4) . .
C6 N4 N5 110.6(5) . .
C6 N4 C2 127.5(5) . .
N5 N4 C2 121.8(5) . .
C5 N5 N4 102.6(5) . .
C6 N6 C5 104.0(5) . .
C6 N6 Zn2 125.6(4) . .
C5 N6 Zn2 129.4(4) . .
N1 C1 C2 112.1(5) . .
N1 C1 H1A 109.2 . .
C2 C1 H1A 109.2 . .
N1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
N4 C2 C1 113.0(5) . .
N4 C2 H2A 109.0 . .
C1 C2 H2A 109.0 . .
N4 C2 H2B 109.0 . .
C1 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
N2 C3 N3 114.1(6) . .
N2 C3 H3A 123.0 . .
N3 C3 H3A 123.0 . .
N1 C4 N3 110.3(5) . .
N1 C4 H4A 124.9 . .
N3 C4 H4A 124.9 . .
N5 C5 N6 113.4(5) . .
N5 C5 H5A 123.3 . .
N6 C5 H5A 123.3 . .
N4 C6 N6 109.4(5) . .
N4 C6 H6A 125.3 . .
N6 C6 H6A 125.3 . .
C8 C7 C12 119.8(5) . .
C8 C7 C13 119.3(5) . .
C12 C7 C13 120.9(5) . .
C9 C8 C7 120.6(5) . .
C9 C8 H8A 119.7 . .
C7 C8 H8A 119.7 . .
C8 C9 C10 119.8(5) . .
C8 C9 C14 119.3(5) . .
C10 C9 C14 121.0(5) . .
C9 C10 C11 120.4(5) . .
C9 C10 H10A 119.8 . .
C11 C10 H10A 119.8 . .
C12 C11 C10 119.7(5) . .
C12 C11 C15 121.3(5) . .
C10 C11 C15 119.1(5) . .
C11 C12 C7 119.7(5) . .
C11 C12 H12A 120.2 . .
C7 C12 H12A 120.2 . .
O2 C13 O1 121.8(5) . .
O2 C13 C7 120.7(5) . .
O1 C13 C7 117.5(5) . .
O3 C14 O4 122.3(5) . .
O3 C14 C9 120.9(5) . .
O4 C14 C9 116.9(5) . .
O5 C15 O6 121.3(6) . .
O5 C15 C11 121.4(5) . .
O6 C15 C11 117.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.990(4) 8_466
Zn1 O6 1.990(4) 7_666
Zn1 N3 2.058(5) 2_656
Zn1 N3 2.058(5) .
Zn2 O4 1.946(4) 3_455
Zn2 O1 1.973(4) .
Zn2 N6 1.998(4) .
Zn2 O7 2.028(4) .
O1 C13 1.269(6) .
O2 C13 1.244(6) .
O3 C14 1.231(7) .
O4 C14 1.296(6) .
O4 Zn2 1.946(4) 3_545
O5 C15 1.234(7) .
O6 C15 1.270(7) .
O6 Zn1 1.990(4) 7_666
O7 H1W 0.84(2) .
O7 H2W 0.83(2) .
O8 H3W 0.85(2) .
O8 H4W 0.847(19) .
N1 C4 1.326(8) .
N1 N2 1.365(7) .
N1 C1 1.464(7) .
N2 C3 1.319(8) .
N3 C4 1.326(7) .
N3 C3 1.364(8) .
N4 C6 1.312(7) .
N4 N5 1.362(7) .
N4 C2 1.450(7) .
N5 C5 1.322(8) .
N6 C6 1.334(7) .
N6 C5 1.350(7) .
C1 C2 1.500(9) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 H3A 0.9400 .
C4 H4A 0.9400 .
C5 H5A 0.9400 .
C6 H6A 0.9400 .
C7 C8 1.389(7) .
C7 C12 1.401(7) .
C7 C13 1.497(7) .
C8 C9 1.384(7) .
C8 H8A 0.9400 .
C9 C10 1.387(8) .
C9 C14 1.497(8) .
C10 C11 1.397(8) .
C10 H10A 0.9400 .
C11 C12 1.395(7) .
C11 C15 1.507(8) .
C12 H12A 0.9400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H1W O2 0.84(2) 1.88(2) 2.704(6) 168(6) 7_656
O7 H2W O8 0.83(2) 1.86(2) 2.684(6) 169(6) 5_666
O8 H3W O6 0.85(2) 1.99(3) 2.772(6) 152(5) 7_666
O8 H4W O3 0.847(19) 1.91(3) 2.736(6) 166(5) 3_455
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
O4 Zn2 O1 C13 -173.6(3) 3_455
N6 Zn2 O1 C13 54.2(4) .
O7 Zn2 O1 C13 -66.0(4) .
C4 N1 N2 C3 0.4(7) .
C1 N1 N2 C3 178.7(6) .
O6 Zn1 N3 C4 164.9(4) 8_466
O6 Zn1 N3 C4 -51.1(5) 7_666
N3 Zn1 N3 C4 67.1(4) 2_656
O6 Zn1 N3 C3 -14.4(7) 8_466
O6 Zn1 N3 C3 129.6(6) 7_666
N3 Zn1 N3 C3 -112.2(7) 2_656
C6 N4 N5 C5 0.9(6) .
C2 N4 N5 C5 -178.7(5) .
O4 Zn2 N6 C6 152.9(4) 3_455
O1 Zn2 N6 C6 -83.5(5) .
O7 Zn2 N6 C6 37.0(5) .
O4 Zn2 N6 C5 -13.3(6) 3_455
O1 Zn2 N6 C5 110.3(5) .
O7 Zn2 N6 C5 -129.2(5) .
C4 N1 C1 C2 101.7(8) .
N2 N1 C1 C2 -76.1(7) .
C6 N4 C2 C1 -98.9(7) .
N5 N4 C2 C1 80.6(7) .
N1 C1 C2 N4 -71.5(7) .
N1 N2 C3 N3 -0.5(8) .
C4 N3 C3 N2 0.4(8) .
Zn1 N3 C3 N2 179.8(5) .
N2 N1 C4 N3 -0.2(7) .
C1 N1 C4 N3 -178.1(6) .
C3 N3 C4 N1 -0.1(7) .
Zn1 N3 C4 N1 -179.7(4) .
N4 N5 C5 N6 -0.8(7) .
C6 N6 C5 N5 0.4(7) .
Zn2 N6 C5 N5 168.8(4) .
N5 N4 C6 N6 -0.7(6) .
C2 N4 C6 N6 178.8(5) .
C5 N6 C6 N4 0.2(6) .
Zn2 N6 C6 N4 -168.8(4) .
C12 C7 C8 C9 1.0(8) .
C13 C7 C8 C9 -177.8(5) .
C7 C8 C9 C10 -2.1(8) .
C7 C8 C9 C14 177.3(5) .
C8 C9 C10 C11 1.6(9) .
C14 C9 C10 C11 -177.8(5) .
C9 C10 C11 C12 0.0(9) .
C9 C10 C11 C15 -179.1(5) .
C10 C11 C12 C7 -1.1(8) .
C15 C11 C12 C7 178.1(5) .
C8 C7 C12 C11 0.6(8) .
C13 C7 C12 C11 179.4(5) .
Zn2 O1 C13 O2 5.8(6) .
Zn2 O1 C13 C7 -174.1(4) .
C8 C7 C13 O2 -10.0(8) .
C12 C7 C13 O2 171.2(5) .
C8 C7 C13 O1 169.9(5) .
C12 C7 C13 O1 -8.9(7) .
Zn2 O4 C14 O3 4.5(7) 3_545
Zn2 O4 C14 C9 -174.8(4) 3_545
C8 C9 C14 O3 -1.4(8) .
C10 C9 C14 O3 177.9(5) .
C8 C9 C14 O4 177.9(5) .
C10 C9 C14 O4 -2.8(8) .
Zn1 O6 C15 O5 9.1(7) 7_666
Zn1 O6 C15 C11 -169.5(4) 7_666
C12 C11 C15 O5 -171.2(6) .
C10 C11 C15 O5 8.0(9) .
C12 C11 C15 O6 7.4(8) .
C10 C11 C15 O6 -173.4(5) .
