#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180473 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214229.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_7214229
loop_
_publ_author_name
'Wang, Yan-Ning'
'Li, Guang-Hua'
'Yang, Qing-Feng'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 New Zn2+ coordination polymers with mixed triazolate/tetrazolate and
 acylhydrazidate as linkers
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2692
_journal_paper_doi               10.1039/c3ce42426j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C22 H18 N16 O10 Zn5'
_chemical_formula_weight         993.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 102.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.923(4)
_cell_length_b                   11.121(2)
_cell_length_c                   15.759(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3236.2(12)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15933
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.733
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0431
_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)+(0.0431P)²+20.5882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3390
_reflns_number_total             3876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42426j2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3236.5(11)
_cod_original_sg_symbol_H-M      c2/m
_cod_database_code               7214229
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.76320(3) 0.14401(4) 0.90872(3) 0.02466(13) Uani 1 1 d .
Zn2 Zn 0.68795(2) 0.35791(4) 0.54514(3) 0.02253(13) Uani 1 1 d .
Zn3 Zn 0.58280(3) 0.5000 0.66639(4) 0.02348(16) Uani 1 2 d S
O1 O 0.83303(17) 0.2584(3) 0.97522(18) 0.0302(6) Uani 1 1 d .
O2 O 0.83934(17) 0.2582(3) 0.54853(18) 0.0299(6) Uani 1 1 d .
O3 O 0.4149(3) 0.5000 0.7929(3) 0.072(2) Uani 1 2 d S
O4 O 0.3642(2) 0.5000 0.6172(3) 0.0437(12) Uani 1 2 d S
O5 O 0.5259(2) 0.5000 0.7691(3) 0.0366(11) Uani 1 2 d S
O6 O 0.4778(2) 0.5000 0.5999(3) 0.0307(9) Uani 1 2 d S
OH1 O 0.6236(2) 0.5000 0.5543(2) 0.0208(8) Uani 1 2 d S
H00 H 0.595(4) 0.5000 0.512(4) 0.019(16) Uiso 1 2 d S
OH2 O 0.8125(3) 0.0000 0.8867(3) 0.0358(11) Uani 1 2 d S
H02 H 0.843(4) 0.0000 0.872(5) 0.04(2) Uiso 1 2 d S
N1 N 0.68900(19) 0.3002(3) 0.6654(2) 0.0279(7) Uani 1 1 d .
N2 N 0.63779(19) 0.3482(3) 0.7100(2) 0.0281(7) Uani 1 1 d .
N3 N 0.7117(2) 0.2252(3) 0.8003(2) 0.0311(8) Uani 1 1 d .
N4 N 0.6160(3) 0.3189(5) 0.8509(3) 0.0623(15) Uani 1 1 d .
H4A H 0.5785 0.3647 0.8405 0.080 Uiso 1 1 calc R
H4B H 0.6294 0.2849 0.9008 0.080 Uiso 1 1 calc R
N5 N 0.7871(3) 0.1671(6) 0.7056(3) 0.081(2) Uani 1 1 d .
H5A H 0.7987 0.1738 0.6560 0.080 Uiso 1 1 calc R
H5B H 0.8120 0.1214 0.7451 0.080 Uiso 1 1 calc R
N6 N 0.9407(6) 0.2551(5) 0.8817(7) 0.065(3) Uiso 0.50 1 d PD
H6A H 0.9732 0.2258 0.8571 0.080 Uiso 0.50 1 calc PR
H6B H 0.9163 0.2083 0.9081 0.080 Uiso 0.50 1 calc PR
N7 N 0.79737(18) 0.4370(3) 1.0169(2) 0.0248(7) Uani 1 1 d .
N8 N 0.9890(5) 0.2577(5) 0.6109(6) 0.056(2) Uiso 0.50 1 d PD
H8A H 1.0318 0.2297 0.6304 0.080 Uiso 0.50 1 calc PR
H8B H 0.9528 0.2094 0.5971 0.080 Uiso 0.50 1 calc PR
N9 N 0.78242(17) 0.4372(3) 0.5390(2) 0.0216(6) Uani 1 1 d .
C1 C 0.7305(3) 0.2279(4) 0.7214(3) 0.0349(10) Uani 1 1 d .
C2 C 0.6540(2) 0.3002(4) 0.7884(3) 0.0304(9) Uani 1 1 d .
C3 C 0.4577(3) 0.5000 0.7450(4) 0.0330(14) Uani 1 2 d S
C4 C 0.4286(3) 0.5000 0.6459(4) 0.0268(12) Uani 1 2 d S
C5 C 0.9701(4) 0.4386(7) 0.8351(5) 0.085(2) Uani 1 1 d .
H5 H 0.9995 0.3977 0.8046 0.080 Uiso 1 1 calc R
C6 C 0.9278(4) 0.3746(5) 0.8789(4) 0.0576(16) Uani 1 1 d D
C7 C 0.8822(2) 0.4361(4) 0.9229(3) 0.0321(9) Uani 1 1 d .
C8 C 0.8358(2) 0.3760(4) 0.9717(2) 0.0250(8) Uani 1 1 d .
C9 C 1.0416(3) 0.4373(7) 0.6266(4) 0.079(3) Uani 1 1 d .
H9 H 1.0848 0.3952 0.6436 0.080 Uiso 1 1 calc R
C10 C 0.9786(3) 0.3774(5) 0.6017(3) 0.0481(13) Uani 1 1 d D
C11 C 0.9123(2) 0.4366(4) 0.5755(2) 0.0262(8) Uani 1 1 d .
C12 C 0.8428(2) 0.3761(3) 0.5519(2) 0.0216(7) 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
OH2 Zn1 O1 109.83(18) . .
OH2 Zn1 N3 112.89(19) . .
O1 Zn1 N3 108.08(14) . .
OH2 Zn1 N7 95.30(15) . 7_657
O1 Zn1 N7 112.33(13) . 7_657
N3 Zn1 N7 117.85(15) . 7_657
O2 Zn2 N1 116.95(14) 7_656 .
O2 Zn2 N9 110.23(13) 7_656 .
N1 Zn2 N9 111.18(14) . .
O2 Zn2 OH1 120.65(14) 7_656 .
N1 Zn2 OH1 93.70(14) . .
N9 Zn2 OH1 102.48(12) . .
N2 Zn3 N2 113.1(2) 6_565 .
N2 Zn3 O6 123.16(11) 6_565 .
N2 Zn3 O6 123.16(11) . .
N2 Zn3 OH1 91.70(11) 6_565 .
N2 Zn3 OH1 91.70(11) . .
O6 Zn3 OH1 93.73(16) . .
N2 Zn3 O5 92.86(11) 6_565 .
N2 Zn3 O5 92.86(11) . .
O6 Zn3 O5 77.99(16) . .
OH1 Zn3 O5 171.72(16) . .
C8 O1 Zn1 130.7(3) . .
C12 O2 Zn2 134.1(3) . 7_656
C3 O5 Zn3 115.1(4) . .
C4 O6 Zn3 116.8(4) . .
Zn2 OH1 Zn2 102.98(16) 6_565 .
Zn2 OH1 Zn3 113.77(13) 6_565 .
Zn2 OH1 Zn3 113.77(13) . .
Zn1 OH2 Zn1 112.8(2) 6 .
C1 N1 N2 105.7(3) . .
C1 N1 Zn2 135.4(3) . .
N2 N1 Zn2 118.9(3) . .
C2 N2 N1 105.5(3) . .
C2 N2 Zn3 130.7(3) . .
N1 N2 Zn3 120.1(2) . .
C2 N3 C1 102.9(3) . .
C2 N3 Zn1 128.8(3) . .
C1 N3 Zn1 128.0(3) . .
C8 N7 N7 121.1(2) . 6_565
C8 N7 Zn1 122.4(3) . 7_657
N7 N7 Zn1 116.47(9) 6_565 7_657
C12 N9 N9 121.3(2) . 6_565
C12 N9 Zn2 121.3(3) . .
N9 N9 Zn2 115.97(9) 6_565 .
N1 C1 N5 124.7(4) . .
N1 C1 N3 112.7(4) . .
N5 C1 N3 122.5(4) . .
N2 C2 N3 113.2(3) . .
N2 C2 N4 124.5(4) . .
N3 C2 N4 122.2(4) . .
O3 C3 O5 125.8(6) . .
O3 C3 C4 119.3(6) . .
O5 C3 C4 114.9(5) . .
O4 C4 O6 125.4(6) . .
O4 C4 C3 119.4(5) . .
O6 C4 C3 115.2(5) . .
C5 C5 C6 121.4(4) 6_565 .
N6 C6 C5 114.1(7) . .
N6 C6 C7 126.3(7) . .
C5 C6 C7 119.3(5) . .
C6 C7 C7 119.3(3) . 6_565
C6 C7 C8 123.2(4) . .
C7 C7 C8 117.5(2) 6_565 .
O1 C8 N7 117.3(4) . .
O1 C8 C7 121.2(4) . .
N7 C8 C7 121.4(4) . .
C10 C9 C9 119.6(4) . 6_565
C9 C10 N8 110.9(6) . .
C9 C10 C11 122.2(6) . .
N8 C10 C11 126.7(7) . .
C10 C11 C11 118.1(3) . 6_565
C10 C11 C12 124.2(4) . .
C11 C11 C12 117.6(2) 6_565 .
N9 C12 O2 118.6(4) . .
N9 C12 C11 120.7(4) . .
O2 C12 C11 120.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 OH2 1.923(3) .
Zn1 O1 1.964(3) .
Zn1 N3 1.990(4) .
Zn1 N7 2.021(3) 7_657
Zn2 O2 1.944(3) 7_656
Zn2 N1 1.997(3) .
Zn2 N9 2.015(3) .
Zn2 OH1 2.019(2) .
Zn3 N2 2.023(4) 6_565
Zn3 N2 2.023(4) .
Zn3 O6 2.034(4) .
Zn3 OH1 2.076(4) .
Zn3 O5 2.132(4) .
O1 C8 1.311(5) .
O2 C12 1.313(5) .
O2 Zn2 1.944(3) 7_656
O3 C3 1.222(7) .
O4 C4 1.204(7) .
O5 C3 1.262(7) .
O6 C4 1.298(7) .
OH1 Zn2 2.019(2) 6_565
OH2 Zn1 1.923(3) 6
N1 C1 1.319(5) .
N1 N2 1.419(4) .
N2 C2 1.319(5) .
N3 C2 1.354(5) .
N3 C1 1.366(5) .
N4 C2 1.355(5) .
N5 C1 1.335(6) .
N6 C6 1.3495(11) .
N7 C8 1.314(5) .
N7 N7 1.401(6) 6_565
N7 Zn1 2.021(3) 7_657
N8 C10 1.3484(11) .
N9 C12 1.307(5) .
N9 N9 1.396(6) 6_565
C3 C4 1.538(8) .
C5 C5 1.366(15) 6_565
C5 C6 1.366(8) .
C6 C7 1.398(6) .
C7 C7 1.421(9) 6_565
C7 C8 1.450(6) .
C9 C10 1.347(8) .
C9 C9 1.395(16) 6_565
C10 C11 1.397(6) .
C11 C11 1.410(9) 6_565
C11 C12 1.451(6) .
