#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:59:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179998 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/92/7029210.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_7029210
loop_
_publ_author_name
'Gong, Yun'
'Zhang, Miao Miao'
'Hua, Wei'
'Sun, Jun Liang'
'Shi, Hui Fang'
'Jiang, Peng Gang'
'Liao, Fu Hui'
'Lin, Jian Hua'
_publ_section_title
;
 Metal-organic frameworks built from achiral
 3-(5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)benzoic acid: syntheses and
 structures of metal(II) complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              145
_journal_page_last               151
_journal_paper_doi               10.1039/c3dt51736e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C28 H18 N8 O6 Zn'
_chemical_formula_weight         627.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           91
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w 2c'
_symmetry_space_group_name_H-M   'P 41 2 2'
_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            4
_cell_length_a                   10.0386(2)
_cell_length_b                   10.0386(2)
_cell_length_c                   26.4595(8)
_cell_measurement_reflns_used    2957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1570
_cell_measurement_theta_min      2.9652
_cell_volume                     2666.42(11)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5255
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0353
_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)+(0.0511P)²+1.3571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                2217
_reflns_number_total             2351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51736e.txt
_cod_data_source_block           121109a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/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_sg_symbol_H-M      P4(1)22
_cod_database_code               7029210
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+3/4'
'-y, -x, -z+1/4'
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
C1 C 0.1394(3) 0.6978(3) 0.05252(11) 0.0187(7) Uani 1 1 d .
Zn1 Zn 0.0000 0.88346(5) 0.0000 0.01710(16) Uani 1 2 d S
C13 C 0.8002(4) 0.1025(4) 0.01321(12) 0.0262(8) Uani 1 1 d .
H13 H 0.8262 0.1290 -0.0190 0.024(9) Uiso 1 1 calc R
O2 O 0.1950(3) 0.6772(3) 0.01165(7) 0.0284(6) Uani 1 1 d .
N1 N 0.8605(3) -0.0010(3) 0.03385(9) 0.0204(6) Uani 1 1 d .
N2 N 0.4815(3) 0.3061(3) 0.09521(9) 0.0207(6) Uani 1 1 d .
O1 O 0.0562(2) 0.7896(2) 0.06022(7) 0.0222(6) Uani 1 1 d .
C6 C 0.3020(3) 0.4393(3) 0.13684(11) 0.0178(7) Uani 1 1 d .
C2 C 0.1712(3) 0.6114(3) 0.09746(10) 0.0172(7) Uani 1 1 d .
N4 N 0.4355(3) 0.2582(3) 0.17342(10) 0.0229(7) Uani 1 1 d .
H4 H 0.3976 0.2619 0.2025 0.027 Uiso 1 1 calc R
C10 C 0.6619(3) 0.1348(3) 0.08583(12) 0.0219(7) Uani 1 1 d .
C3 C 0.1060(3) 0.6358(3) 0.14297(10) 0.0190(7) Uani 1 1 d .
H3 H 0.0405 0.7012 0.1449 0.010(8) Uiso 1 1 calc R
C4 C 0.1393(4) 0.5620(4) 0.18524(11) 0.0234(8) Uani 1 1 d .
H4A H 0.0955 0.5774 0.2157 0.010(8) Uiso 1 1 calc R
C14 C 0.7006(4) 0.1733(4) 0.03707(11) 0.0266(8) Uani 1 1 d .
H14 H 0.6599 0.2451 0.0211 0.056(14) Uiso 1 1 calc R
C11 C 0.7252(4) 0.0273(4) 0.10710(12) 0.0288(9) Uani 1 1 d .
H11 H 0.7019 -0.0011 0.1394 0.030(10) Uiso 1 1 calc R
N3 N 0.5331(3) 0.1731(3) 0.16131(10) 0.0229(7) Uani 1 1 d .
C7 C 0.2674(3) 0.5135(4) 0.09423(11) 0.0180(7) Uani 1 1 d .
H7 H 0.3094 0.4970 0.0635 0.016(8) Uiso 1 1 calc R
C8 C 0.4048(3) 0.3362(3) 0.13443(11) 0.0189(7) Uani 1 1 d .
C12 C 0.8227(4) -0.0378(4) 0.08068(12) 0.0296(8) Uani 1 1 d .
H12 H 0.8645 -0.1104 0.0957 0.029(10) Uiso 1 1 calc R
C5 C 0.2374(3) 0.4656(3) 0.18249(11) 0.0209(8) Uani 1 1 d .
H5 H 0.2605 0.4178 0.2113 0.025(9) Uiso 1 1 calc R
C9 C 0.5587(3) 0.2056(3) 0.11343(11) 0.0191(7) Uani 1 1 d .
O3 O 0.6500(4) 1.0000 0.2500 0.0507(11) Uani 1 2 d S
O4 O 0.5000 0.4629(5) 0.0000 0.0611(13) Uani 1 2 d S
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
O2 C1 O1 124.3(3) . .
O2 C1 C2 120.0(3) . .
O1 C1 C2 115.7(3) . .
O1 Zn1 O1 121.74(14) 5 .
O1 Zn1 N1 96.67(9) 5 5_665
O1 Zn1 N1 116.18(10) . 5_665
O1 Zn1 N1 116.18(10) 5 1_465
O1 Zn1 N1 96.67(9) . 1_465
N1 Zn1 N1 110.17(16) 5_665 1_465
N1 C13 C14 123.2(3) . .
N1 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
C13 N1 C12 117.8(3) . .
C13 N1 Zn1 125.7(2) . 1_645
C12 N1 Zn1 116.4(2) . 1_645
C8 N2 C9 102.8(3) . .
C1 O1 Zn1 114.58(19) . .
C7 C6 C5 118.8(3) . .
C7 C6 C8 121.2(3) . .
C5 C6 C8 120.0(3) . .
C7 C2 C3 120.5(3) . .
C7 C2 C1 120.6(3) . .
C3 C2 C1 118.8(3) . .
C8 N4 N3 111.1(3) . .
C8 N4 H4 124.5 . .
N3 N4 H4 124.5 . .
C11 C10 C14 117.8(3) . .
C11 C10 C9 120.5(3) . .
C14 C10 C9 121.7(3) . .
C4 C3 C2 119.4(3) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 120.3(3) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C13 C14 C10 118.7(3) . .
C13 C14 H14 120.7 . .
C10 C14 H14 120.7 . .
C12 C11 C10 119.8(3) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C9 N3 N4 102.3(3) . .
C2 C7 C6 120.3(3) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
N2 C8 N4 109.7(3) . .
N2 C8 C6 127.2(3) . .
N4 C8 C6 123.1(3) . .
N1 C12 C11 122.7(3) . .
N1 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
C4 C5 C6 120.6(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
N3 C9 N2 114.1(3) . .
N3 C9 C10 119.7(3) . .
N2 C9 C10 126.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.234(4) .
C1 O1 1.260(4) .
C1 C2 1.506(4) .
Zn1 O1 1.935(2) 5
Zn1 O1 1.935(2) .
Zn1 N1 2.027(3) 5_665
Zn1 N1 2.027(3) 1_465
C13 N1 1.321(4) .
C13 C14 1.380(5) .
C13 H13 0.9300 .
N1 C12 1.348(4) .
N1 Zn1 2.027(3) 1_645
N2 C8 1.327(4) .
N2 C9 1.361(4) .
C6 C7 1.395(4) .
C6 C5 1.396(4) .
C6 C8 1.463(5) .
C2 C7 1.381(5) .
C2 C3 1.392(4) .
N4 C8 1.331(4) .
N4 N3 1.339(4) .
N4 H4 0.8600 .
C10 C11 1.373(5) .
C10 C14 1.402(4) .
C10 C9 1.453(5) .
C3 C4 1.383(4) .
C3 H3 0.9300 .
C4 C5 1.383(5) .
C4 H4A 0.9300 .
C14 H14 0.9300 .
C11 C12 1.369(5) .
C11 H11 0.9300 .
N3 C9 1.333(4) .
C7 H7 0.9300 .
C12 H12 0.9300 .
C5 H5 0.9300 .
