#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180352 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202119.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_7202119
loop_
_publ_author_name
'Yang, En-Cui'
'Liu, Zhong-Yi'
'Wang, Xiu-Guang'
'Batten, Stuart R.'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Three Zn(II)-triazole-H3btc complexes regulated by mixed ligands
 protonation upon stepwise crystallization
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1140
_journal_paper_doi               10.1039/b804944k
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C22 H26 N6 O18 Zn2'
_chemical_formula_weight         793.23
_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                80.207(2)
_cell_angle_beta                 72.592(2)
_cell_angle_gamma                69.377(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6066(11)
_cell_length_b                   9.9680(13)
_cell_length_c                   11.0456(15)
_cell_measurement_reflns_used    3585
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     745.97(18)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3823
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.742120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0300
_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)+(0.0622P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                2419
_reflns_number_total             2598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804944k.txt
_cod_data_source_block           70614a
_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.

'_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202119
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 0.38963(3) 1.01824(2) 0.34679(2) 0.02705(13) Uani 1 1 d . . .
O1 O 0.4685(2) 0.84836(15) 0.46510(14) 0.0328(4) Uani 1 1 d . . .
O2 O 0.6449(2) 0.75513(17) 0.28343(15) 0.0414(4) Uani 1 1 d . . .
O3 O 0.4243(3) 0.51389(16) 0.85207(15) 0.0422(4) Uani 1 1 d . . .
H3 H 0.3705 0.4831 0.9216 0.063 Uiso 1 1 calc R . .
O4 O 0.6424(3) 0.29687(16) 0.85701(15) 0.0387(4) Uani 1 1 d . . .
O5 O 1.1528(2) 0.13797(15) 0.45970(14) 0.0322(3) Uani 1 1 d . . .
O6 O 1.1630(2) 0.27864(17) 0.28387(16) 0.0391(4) Uani 1 1 d . . .
O7 O 0.3066(2) 0.97590(17) 0.20490(17) 0.0394(4) Uani 1 1 d . . .
H7A H 0.1917 1.0288 0.2036 0.059 Uiso 1 1 d R . .
H7B H 0.3436 0.8914 0.1810 0.059 Uiso 1 1 d R . .
N1 N 0.9251(3) 1.0804(2) 0.1838(2) 0.0412(5) Uani 1 1 d . . .
N2 N 0.8297(3) 1.1480(2) 0.09387(18) 0.0363(4) Uani 1 1 d . . .
H2' H 0.8796 1.1863 0.0219 0.044 Uiso 1 1 calc R . .
N3 N 0.6204(2) 1.07844(18) 0.24631(16) 0.0265(4) Uani 1 1 d . . .
C1 C 0.7939(3) 1.0399(3) 0.2734(2) 0.0363(5) Uani 1 1 d . . .
H1 H 0.8176 0.9892 0.3489 0.044 Uiso 1 1 calc R . .
C2 C 0.6492(3) 1.1467(2) 0.1329(2) 0.0320(5) Uani 1 1 d . . .
H2 H 0.5559 1.1877 0.0872 0.038 Uiso 1 1 calc R . .
C3 C 0.5920(3) 0.7447(2) 0.4012(2) 0.0248(4) Uani 1 1 d . . .
C4 C 0.6721(3) 0.6036(2) 0.47193(19) 0.0222(4) Uani 1 1 d . . .
C5 C 0.5906(3) 0.5779(2) 0.60000(19) 0.0226(4) Uani 1 1 d . . .
H5 H 0.4855 0.6489 0.6443 0.027 Uiso 1 1 calc R . .
C6 C 0.6665(3) 0.4452(2) 0.66251(19) 0.0242(4) Uani 1 1 d . . .
C7 C 0.5788(3) 0.4107(2) 0.7985(2) 0.0274(4) Uani 1 1 d . . .
C8 C 0.8259(3) 0.3405(2) 0.5965(2) 0.0246(4) Uani 1 1 d . . .
H8 H 0.8777 0.2528 0.6387 0.029 Uiso 1 1 calc R . .
C9 C 0.9088(3) 0.3657(2) 0.46786(18) 0.0223(4) Uani 1 1 d . . .
C10 C 1.0856(3) 0.2550(2) 0.3972(2) 0.0245(4) Uani 1 1 d . . .
C11 C 0.8289(3) 0.4970(2) 0.40592(19) 0.0227(4) Uani 1 1 d . . .
H11 H 0.8810 0.5138 0.3194 0.027 Uiso 1 1 calc R . .
O8 O 0.7982(3) 0.5643(2) 0.93293(18) 0.0572(5) Uani 1 1 d . . .
H8A H 0.7914 0.6122 0.8621 0.086 Uiso 1 1 d R . .
H8B H 0.8787 0.4796 0.9306 0.086 Uiso 1 1 d R . .
O9 O 0.0657(3) 0.2941(2) 0.92919(19) 0.0554(5) Uani 1 1 d . . .
H9A H 0.1519 0.2638 0.8616 0.083 Uiso 1 1 d R . .
H9B H 0.1041 0.3115 0.9879 0.083 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O5 Zn1 O1 100.62(6) 1_465 . ?
O5 Zn1 N3 125.96(7) 1_465 . ?
O1 Zn1 N3 110.51(6) . . ?
O5 Zn1 O7 106.41(7) 1_465 . ?
O1 Zn1 O7 113.58(6) . . ?
N3 Zn1 O7 100.14(7) . . ?
C3 O1 Zn1 109.14(13) . . ?
C7 O3 H3 109.5 . . ?
C10 O5 Zn1 108.32(12) . 1_645 ?
Zn1 O7 H7A 111.9 . . ?
Zn1 O7 H7B 121.8 . . ?
H7A O7 H7B 117.0 . . ?
C1 N1 N2 103.22(18) . . ?
C2 N2 N1 109.81(18) . . ?
C2 N2 H2' 125.1 . . ?
N1 N2 H2' 125.1 . . ?
C2 N3 C1 103.66(18) . . ?
C2 N3 Zn1 129.07(14) . . ?
C1 N3 Zn1 126.72(15) . . ?
N1 C1 N3 113.6(2) . . ?
N1 C1 H1 123.2 . . ?
N3 C1 H1 123.2 . . ?
N2 C2 N3 109.75(19) . . ?
N2 C2 H2 125.1 . . ?
N3 C2 H2 125.1 . . ?
O2 C3 O1 122.30(19) . . ?
O2 C3 C4 119.29(17) . . ?
O1 C3 C4 118.39(18) . . ?
C5 C4 C11 119.90(18) . . ?
C5 C4 C3 121.21(16) . . ?
C11 C4 C3 118.88(17) . . ?
C4 C5 C6 119.85(18) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C8 C6 C5 119.88(19) . . ?
C8 C6 C7 118.39(18) . . ?
C5 C6 C7 121.72(18) . . ?
O4 C7 O3 122.1(2) . . ?
O4 C7 C6 123.70(19) . . ?
O3 C7 C6 114.25(18) . . ?
C6 C8 C9 120.55(18) . . ?
C6 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C11 119.03(17) . . ?
C8 C9 C10 120.75(17) . . ?
C11 C9 C10 120.19(17) . . ?
O6 C10 O5 121.95(18) . . ?
O6 C10 C9 120.96(18) . . ?
O5 C10 C9 117.08(17) . . ?
C4 C11 C9 120.77(18) . . ?
C4 C11 H11 119.6 . . ?
C9 C11 H11 119.6 . . ?
H8A O8 H8B 117.1 . . ?
H9A O9 H9B 117.0 . . ?
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 O5 1.9679(14) 1_465 ?
Zn1 O1 1.9838(14) . ?
Zn1 N3 2.0055(17) . ?
Zn1 O7 2.0094(17) . ?
O1 C3 1.271(2) . ?
O2 C3 1.239(3) . ?
O3 C7 1.314(3) . ?
O3 H3 0.8200 . ?
O4 C7 1.221(3) . ?
O5 C10 1.271(3) . ?
O5 Zn1 1.9679(14) 1_645 ?
O6 C10 1.235(3) . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8502 . ?
N1 C1 1.302(3) . ?
N1 N2 1.351(3) . ?
N2 C2 1.315(3) . ?
N2 H2' 0.8600 . ?
N3 C2 1.315(3) . ?
N3 C1 1.349(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.506(3) . ?
C4 C5 1.384(3) . ?
C4 C11 1.390(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9300 . ?
C6 C8 1.389(3) . ?
C6 C7 1.486(3) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9300 . ?
C9 C11 1.391(3) . ?
C9 C10 1.501(3) . ?
C11 H11 0.9300 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8501 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8501 . ?
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
O5 Zn1 O1 C3 164.26(14) 1_465 . . . ?
N3 Zn1 O1 C3 -60.65(15) . . . . ?
O7 Zn1 O1 C3 50.97(15) . . . . ?
C1 N1 N2 C2 0.6(3) . . . . ?
O5 Zn1 N3 C2 -85.8(2) 1_465 . . . ?
O1 Zn1 N3 C2 153.28(18) . . . . ?
O7 Zn1 N3 C2 33.22(19) . . . . ?
O5 Zn1 N3 C1 104.20(18) 1_465 . . . ?
O1 Zn1 N3 C1 -16.8(2) . . . . ?
O7 Zn1 N3 C1 -136.83(18) . . . . ?
N2 N1 C1 N3 -0.4(3) . . . . ?
C2 N3 C1 N1 0.0(3) . . . . ?
Zn1 N3 C1 N1 172.04(16) . . . . ?
N1 N2 C2 N3 -0.7(3) . . . . ?
C1 N3 C2 N2 0.4(2) . . . . ?
Zn1 N3 C2 N2 -171.37(14) . . . . ?
Zn1 O1 C3 O2 -1.4(3) . . . . ?
Zn1 O1 C3 C4 -179.79(13) . . . . ?
O2 C3 C4 C5 -167.2(2) . . . . ?
O1 C3 C4 C5 11.2(3) . . . . ?
O2 C3 C4 C11 11.7(3) . . . . ?
O1 C3 C4 C11 -169.84(18) . . . . ?
C11 C4 C5 C6 0.2(3) . . . . ?
C3 C4 C5 C6 179.13(17) . . . . ?
C4 C5 C6 C8 1.2(3) . . . . ?
C4 C5 C6 C7 -177.48(18) . . . . ?
C8 C6 C7 O4 2.3(3) . . . . ?
C5 C6 C7 O4 -178.94(19) . . . . ?
C8 C6 C7 O3 -177.51(19) . . . . ?
C5 C6 C7 O3 1.2(3) . . . . ?
C5 C6 C8 C9 -1.1(3) . . . . ?
C7 C6 C8 C9 177.65(18) . . . . ?
C6 C8 C9 C11 -0.4(3) . . . . ?
C6 C8 C9 C10 177.66(18) . . . . ?
Zn1 O5 C10 O6 1.8(2) 1_645 . . . ?
Zn1 O5 C10 C9 -177.24(13) 1_645 . . . ?
C8 C9 C10 O6 -177.9(2) . . . . ?
C11 C9 C10 O6 0.2(3) . . . . ?
C8 C9 C10 O5 1.1(3) . . . . ?
C11 C9 C10 O5 179.17(17) . . . . ?
C5 C4 C11 C9 -1.7(3) . . . . ?
C3 C4 C11 C9 179.29(16) . . . . ?
C8 C9 C11 C4 1.9(3) . . . . ?
C10 C9 C11 C4 -176.25(17) . . . . ?
