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#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211390.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_7211390
loop_
_publ_author_name
'Tian, Li'
'Niu, Zheng'
'Liu, Zhong-Yi'
'Zhou, Shang-Yong'
'Cheng, Peng'
_publ_section_title
;
 A series of coordination polymers based on a
 5-(3′-amine-1′H-pyrazol-4′-yl)-1H-tetrazole ligand:
 synthesis, structure and properties
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10094
_journal_paper_doi               10.1039/c3ce41462k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C8 H8 N14 O3 Zn'
_chemical_formula_weight         417.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 129.908(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2502(7)
_cell_length_b                   16.8656(10)
_cell_length_c                   12.7981(10)
_cell_measurement_temperature    153(2)
_cell_volume                     1366.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9219
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  0.9130
_exptl_absorpt_correction_T_min  0.5242
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.905
_refine_diff_density_min         -4.460
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2323
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.1135
_refine_ls_shift/su_max          0.168
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0075P)²+97.1534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2805
_refine_ls_wR_factor_ref         0.2821
_reflns_number_gt                2022
_reflns_number_total             2323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41462k.txt
_cod_data_source_block           p090928q
_cod_original_cell_volume        1366.00(18)
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               7211390
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.7787(2) 0.75154(9) 0.12559(15) 0.0082(4) Uani 1 1 d . . .
C1 C 0.290(2) 0.7625(7) -0.1430(13) 0.010(3) Uani 1 1 d . . .
C2 C 0.343(2) 0.8328(8) -0.1807(13) 0.012(3) Uani 1 1 d . . .
C3 C 0.514(2) 0.8855(8) -0.0900(14) 0.014(3) Uani 1 1 d . . .
C4 C 0.258(2) 0.8608(8) -0.3083(14) 0.013(3) Uani 1 1 d . . .
H4 H 0.1402 0.8409 -0.3916 0.015 Uiso 1 1 calc R . .
C5 C 0.8240(19) 0.7334(7) 0.3904(13) 0.0099(12) Uani 1 1 d U . .
C6 C 0.948(2) 0.6605(8) 0.4243(13) 0.0102(13) Uani 1 1 d U . .
C7 C 0.950(2) 0.6130(8) 0.3349(14) 0.014(3) Uani 1 1 d . . .
C8 C 1.102(2) 0.6260(8) 0.5520(14) 0.014(3) Uani 1 1 d . . .
H8 H 1.1450 0.6433 0.6354 0.017 Uiso 1 1 calc R . .
N1 N 0.4402(16) 0.7271(6) -0.0232(10) 0.0081(16) Uani 1 1 d U . .
N2 N 0.3448(16) 0.6625(6) -0.0207(10) 0.0081(16) Uani 1 1 d U . .
N3 N 0.1489(17) 0.6586(7) -0.1350(11) 0.012(2) Uani 1 1 d . . .
N4 N 0.1098(17) 0.7228(6) -0.2144(11) 0.010(2) Uani 1 1 d . . .
N5 N 0.3758(18) 0.9211(7) -0.2897(11) 0.019(3) Uani 1 1 d . . .
H5 H 0.3562 0.9462 -0.3555 0.022 Uiso 1 1 calc R . .
N6 N 0.5328(19) 0.9397(6) -0.1551(12) 0.014(2) Uani 1 1 d . . .
N7 N 0.6646(18) 0.8801(7) 0.0537(11) 0.015(3) Uani 1 1 d . . .
H7A H 0.6066 0.8982 0.0894 0.018 Uiso 1 1 calc R . .
H7B H 0.7762 0.9111 0.0846 0.018 Uiso 1 1 calc R . .
N8 N 0.7406(17) 0.7734(6) 0.2731(11) 0.0099(12) Uani 1 1 d U . .
N9 N 0.6418(17) 0.8378(6) 0.2745(10) 0.009(2) Uani 1 1 d . . .
N10 N 0.6706(17) 0.8362(6) 0.3863(11) 0.0104(12) Uani 1 1 d U . .
N11 N 0.7846(17) 0.7708(6) 0.4617(11) 0.0100(12) Uani 1 1 d U . .
N12 N 1.1747(18) 0.5632(7) 0.5299(11) 0.016(3) Uani 1 1 d . . .
H12 H 1.2694 0.5316 0.5932 0.019 Uiso 1 1 calc R . .
N13 N 1.0835(19) 0.5546(7) 0.3972(12) 0.017(3) Uani 1 1 d . . .
N14 N 0.8205(16) 0.6259(6) 0.1894(10) 0.009(2) Uani 1 1 d . . .
H14A H 0.6921 0.6047 0.1479 0.010 Uiso 1 1 calc R . .
H14B H 0.8791 0.5995 0.1598 0.010 Uiso 1 1 calc R . .
O1 O 0.4568(19) 0.9748(8) 0.3723(12) 0.036(3) Uani 1 1 d U . .
O2 O 0.046(2) 0.9905(8) 0.4064(14) 0.044(3) Uani 1 1 d U . .
O3 O 0.252(9) 0.752(3) 0.120(5) 0.108(8) Uani 0.50(4) 1 d PU A 1
O3' O 0.125(8) 0.748(3) 0.128(5) 0.108(8) Uani 0.50(4) 1 d PU A 2
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
N8 Zn1 N4 86.6(4) . 4_676
N8 Zn1 N11 174.5(4) . 4_575
N4 Zn1 N11 98.8(4) 4_676 4_575
N8 Zn1 N1 88.4(4) . .
N4 Zn1 N1 175.0(4) 4_676 .
N11 Zn1 N1 86.2(4) 4_575 .
N8 Zn1 N14 85.2(4) . .
N4 Zn1 N14 92.2(4) 4_676 .
N11 Zn1 N14 95.5(4) 4_575 .
N1 Zn1 N14 87.1(4) . .
N8 Zn1 N7 86.4(4) . .
N4 Zn1 N7 97.7(4) 4_676 .
N11 Zn1 N7 92.0(4) 4_575 .
N1 Zn1 N7 82.2(4) . .
N14 Zn1 N7 166.5(4) . .
N4 C1 N1 111.5(11) . .
N4 C1 C2 128.9(12) . .
N1 C1 C2 119.5(11) . .
C4 C2 C3 103.5(12) . .
C4 C2 C1 129.9(12) . .
C3 C2 C1 126.3(12) . .
N6 C3 N7 120.6(12) . .
N6 C3 C2 112.1(12) . .
N7 C3 C2 127.1(13) . .
N5 C4 C2 107.1(12) . .
N5 C4 H4 126.4 . .
C2 C4 H4 126.4 . .
N11 C5 N8 110.6(11) . .
N11 C5 C6 129.2(12) . .
N8 C5 C6 120.1(12) . .
C8 C6 C7 103.8(12) . .
C8 C6 C5 129.0(12) . .
C7 C6 C5 127.1(12) . .
N13 C7 C6 112.4(12) . .
N13 C7 N14 122.3(13) . .
C6 C7 N14 125.3(12) . .
N12 C8 C6 106.1(12) . .
N12 C8 H8 127.0 . .
C6 C8 H8 127.0 . .
C1 N1 N2 105.2(10) . .
C1 N1 Zn1 129.5(9) . .
N2 N1 Zn1 124.6(8) . .
N3 N2 N1 109.5(10) . .
N2 N3 N4 108.7(10) . .
C1 N4 N3 105.2(10) . .
C1 N4 Zn1 137.0(9) . 4_475
N3 N4 Zn1 114.4(8) . 4_475
C4 N5 N6 113.4(11) . .
C4 N5 H5 123.3 . .
N6 N5 H5 123.3 . .
C3 N6 N5 103.7(11) . .
C3 N7 Zn1 111.8(8) . .
C3 N7 H7A 109.2 . .
Zn1 N7 H7A 109.2 . .
C3 N7 H7B 109.2 . .
Zn1 N7 H7B 109.2 . .
H7A N7 H7B 107.9 . .
C5 N8 N9 105.3(10) . .
C5 N8 Zn1 129.1(9) . .
N9 N8 Zn1 125.2(8) . .
N10 N9 N8 108.2(10) . .
N9 N10 N11 110.6(10) . .
C5 N11 N10 105.2(10) . .
C5 N11 Zn1 139.6(9) . 4_576
N10 N11 Zn1 113.1(8) . 4_576
C8 N12 N13 112.9(11) . .
C8 N12 H12 123.6 . .
N13 N12 H12 123.6 . .
C7 N13 N12 104.8(11) . .
C7 N14 Zn1 115.4(8) . .
C7 N14 H14A 108.4 . .
Zn1 N14 H14A 108.4 . .
C7 N14 H14B 108.4 . .
Zn1 N14 H14B 108.4 . .
H14A N14 H14B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N8 2.136(11) .
Zn1 N4 2.160(11) 4_676
Zn1 N11 2.162(11) 4_575
Zn1 N1 2.185(10) .
Zn1 N14 2.217(11) .
Zn1 N7 2.307(12) .
C1 N4 1.325(17) .
C1 N1 1.343(17) .
C1 C2 1.447(18) .
C2 C4 1.383(18) .
C2 C3 1.426(19) .
C3 N6 1.311(18) .
C3 N7 1.415(18) .
C4 N5 1.317(18) .
C4 H4 0.9300 .
C5 N11 1.311(17) .
C5 N8 1.362(16) .
C5 C6 1.475(17) .
C6 C8 1.400(18) .
C6 C7 1.404(19) .
C7 N13 1.303(18) .
C7 N14 1.450(17) .
C8 N12 1.333(18) .
C8 H8 0.9300 .
N1 N2 1.355(15) .
N2 N3 1.312(15) .
N3 N4 1.375(15) .
N4 Zn1 2.160(11) 4_475
N5 N6 1.371(16) .
N5 H5 0.8600 .
N7 H7A 0.9000 .
N7 H7B 0.9000 .
N8 N9 1.364(15) .
N9 N10 1.292(15) .
N10 N11 1.367(15) .
N11 Zn1 2.162(11) 4_576
N12 N13 1.354(16) .
N12 H12 0.8600 .
N14 H14A 0.9000 .
N14 H14B 0.9000 .
