#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:41:42 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228909 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/13/7231354.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_7231354
loop_
_publ_author_name
'Deng, Shu-Qi'
'Mo, Xiao-Jing'
'Feng, Yin'
'Cai, Song-Liang'
'Zhang, Wei-Guang'
'Zheng, Sheng-Run'
_publ_section_title
;
 Construction of d10 metal coordination polymers based on in situ formed
 3,5-di(1H-1,2,4-triazol-1-yl)benzoic acid from different precursors:
 influence of in situ hydrolysis reactions on assembly process
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5531
_journal_paper_doi               10.1039/C8CE01233D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C11 H7 N7 O5 Zn'
_chemical_formula_weight         382.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-23 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.097(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.713(3)
_cell_length_b                   6.9055(16)
_cell_length_c                   18.844(4)
_cell_measurement_reflns_used    846
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.556
_cell_measurement_theta_min      3.964
_cell_volume                     1372.5(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7188
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.047
_exptl_absorpt_coefficient_mu    1.833
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0499P)²+0.1970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2032
_reflns_number_total             2693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01233d2.cif
_cod_data_source_block           6Zn
_cod_depositor_comments
'Adding full bibliography for 7231353--7231359.cif.'
_cod_database_code               7231354
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.628
_shelx_estimated_absorpt_t_max   0.689
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.42733(4) 0.97197(6) 0.16857(2) 0.03407(16) Uani 1 1 d . .
N1 N 0.5496(3) 0.8711(4) 0.10611(15) 0.0356(7) Uani 1 1 d . .
N6 N 0.9770(3) 0.6077(4) -0.22897(14) 0.0329(6) Uani 1 1 d . .
N4 N 0.9917(2) 0.6818(4) -0.11603(13) 0.0280(6) Uani 1 1 d . .
C10 C 0.9120(3) 0.6342(5) -0.17619(16) 0.0306(7) Uani 1 1 d . .
H10A H 0.8246 0.6217 -0.1803 0.037 Uiso 1 1 calc R U
N2 N 0.7126(2) 0.7827(4) 0.05897(14) 0.0326(7) Uani 1 1 d . .
C9 C 1.1743(3) 0.8641(5) 0.13252(18) 0.0340(8) Uani 1 1 d . .
C6 C 1.0757(3) 0.7631(4) 0.00727(16) 0.0280(7) Uani 1 1 d . .
H6A H 1.1563 0.7610 -0.0047 0.034 Uiso 1 1 calc R U
C5 C 1.0604(3) 0.8077(4) 0.07737(16) 0.0278(7) Uani 1 1 d . .
C3 C 0.8372(3) 0.7695(5) 0.04196(17) 0.0288(7) Uani 1 1 d . .
C4 C 0.9402(3) 0.8094(5) 0.09513(17) 0.0305(7) Uani 1 1 d . .
H4A H 0.9291 0.8369 0.1419 0.037 Uiso 1 1 calc R U
C7 C 0.9709(3) 0.7222(4) -0.04445(16) 0.0264(7) Uani 1 1 d . .
O4 O 0.6043(3) 1.2349(5) 0.21391(18) 0.0697(9) Uani 1 1 d . .
N3 N 0.6156(3) 0.6706(5) 0.02609(18) 0.0532(9) Uani 1 1 d . .
O3 O 0.4089(3) 1.2600(4) 0.15945(14) 0.0552(8) Uani 1 1 d . .
O1 O 1.1639(3) 0.9037(5) 0.19379(14) 0.0698(9) Uani 1 1 d . .
N5 N 1.1133(3) 0.6902(5) -0.12953(15) 0.0430(8) Uani 1 1 d . .
C11 C 1.0984(3) 0.6436(6) -0.19747(18) 0.0425(9) Uani 1 1 d . .
H11A H 1.1658 0.6357 -0.2224 0.051 Uiso 1 1 calc R U
C1 C 0.6715(3) 0.9002(5) 0.10621(18) 0.0374(8) Uani 1 1 d . .
H1A H 0.7215 0.9898 0.1351 0.045 Uiso 1 1 calc R U
N7 N 0.5133(4) 1.3422(5) 0.18934(19) 0.0590(10) Uani 1 1 d . .
C2 C 0.5203(4) 0.7276(6) 0.0561(2) 0.0527(11) Uani 1 1 d . .
H2A H 0.4394 0.6747 0.0443 0.063 Uiso 1 1 calc R U
O5 O 0.5210(5) 1.5174(5) 0.1938(2) 0.1064(15) Uani 1 1 d . .
O2 O 1.2779(2) 0.8723(4) 0.10793(13) 0.0508(7) Uani 1 1 d . .
C8 C 0.8494(3) 0.7237(4) -0.02809(17) 0.0291(7) Uani 1 1 d . .
H8A H 0.7789 0.6951 -0.0628 0.035 Uiso 1 1 calc R U
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 Zn1 N6 122.07(12) 1_455 4_576
O2 Zn1 O3 104.20(12) 1_455 .
N6 Zn1 O3 111.32(11) 4_576 .
O2 Zn1 N1 95.00(11) 1_455 .
N6 Zn1 N1 112.19(12) 4_576 .
O3 Zn1 N1 110.77(12) . .
C1 N1 C2 102.7(3) . .
C1 N1 Zn1 133.2(2) . .
C2 N1 Zn1 123.7(2) . .
C10 N6 C11 103.7(3) . .
C10 N6 Zn1 133.0(2) . 4_675
C11 N6 Zn1 123.3(2) . 4_675
C10 N4 N5 109.9(3) . .
C10 N4 C7 131.7(3) . .
N5 N4 C7 118.4(3) . .
N6 C10 N4 109.3(3) . .
N6 C10 H10A 125.4 . .
N4 C10 H10A 125.4 . .
C1 N2 N3 109.6(3) . .
C1 N2 C3 128.2(3) . .
N3 N2 C3 122.2(3) . .
O1 C9 O2 124.6(3) . .
O1 C9 C5 121.1(3) . .
O2 C9 C5 114.3(3) . .
C7 C6 C5 119.8(3) . .
C7 C6 H6A 120.1 . .
C5 C6 H6A 120.1 . .
C4 C5 C6 120.0(3) . .
C4 C5 C9 120.3(3) . .
C6 C5 C9 119.6(3) . .
C4 C3 C8 122.6(3) . .
C4 C3 N2 118.9(3) . .
C8 C3 N2 118.4(3) . .
C3 C4 C5 118.8(3) . .
C3 C4 H4A 120.6 . .
C5 C4 H4A 120.6 . .
C6 C7 C8 121.3(3) . .
C6 C7 N4 117.5(3) . .
C8 C7 N4 121.1(3) . .
C2 N3 N2 102.9(3) . .
N7 O3 Zn1 109.6(3) . .
C11 N5 N4 102.4(3) . .
N5 C11 N6 114.8(3) . .
N5 C11 H11A 122.6 . .
N6 C11 H11A 122.6 . .
N1 C1 N2 110.4(3) . .
N1 C1 H1A 124.8 . .
N2 C1 H1A 124.8 . .
O5 N7 O4 121.8(5) . .
O5 N7 O3 120.8(5) . .
O4 N7 O3 117.4(4) . .
N3 C2 N1 114.4(3) . .
N3 C2 H2A 122.8 . .
N1 C2 H2A 122.8 . .
C9 O2 Zn1 119.1(2) . 1_655
C3 C8 C7 117.5(3) . .
C3 C8 H8A 121.3 . .
C7 C8 H8A 121.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.924(2) 1_455
Zn1 N6 1.988(3) 4_576
Zn1 O3 2.003(3) .
Zn1 N1 2.032(3) .
N1 C1 1.320(4) .
N1 C2 1.365(4) .
N6 C10 1.323(4) .
N6 C11 1.354(4) .
N6 Zn1 1.988(3) 4_675
N4 C10 1.335(4) .
N4 N5 1.372(4) .
N4 C7 1.433(4) .
C10 H10A 0.9300 .
N2 C1 1.335(4) .
N2 N3 1.355(4) .
N2 C3 1.429(4) .
C9 O1 1.210(4) .
C9 O2 1.277(4) .
C9 C5 1.509(4) .
C6 C7 1.381(4) .
C6 C5 1.394(4) .
C6 H6A 0.9300 .
C5 C4 1.386(4) .
C3 C4 1.382(4) .
C3 C8 1.386(4) .
C4 H4A 0.9300 .
C7 C8 1.389(4) .
O4 N7 1.248(5) .
N3 C2 1.312(5) .
O3 N7 1.292(5) .
N5 C11 1.302(4) .
C11 H11A 0.9300 .
C1 H1A 0.9300 .
N7 O5 1.214(4) .
C2 H2A 0.9300 .
O2 Zn1 1.924(2) 1_655
C8 H8A 0.9300 .
