#------------------------------------------------------------------------------
#$Date: 2023-02-02 11:26:32 +0200 (Thu, 02 Feb 2023) $
#$Revision: 280758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106668.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_8106668
loop_
_publ_author_name
'Hou-Qun, Yuan'
'Hui-Ming, Xie'
'Wei, Xiao'
'Chun-Yan, Hu'
'Guang-Ming, Bao'
_publ_section_title
;
 Crystal structure of
 tetraaqua-bis((E)-N′-(2-bromobenzylidene)isonicotinohydrazide-\kN)zinc(II)
 dinitrate, C26H28N8O12Br2Zn
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              759
_journal_page_last               760
_journal_paper_doi               10.1515/ncrs-2017-0021
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C26 H28 Br2 N8 O12 Zn'
_chemical_formula_weight         869.75
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.719(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8948(10)
_cell_length_b                   17.404(2)
_cell_length_c                   11.9437(15)
_cell_measurement_reflns_used    6207
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.34
_cell_volume                     1622.1(3)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15443
_diffrn_reflns_theta_full        28.96
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    3.295
_exptl_absorpt_correction_T_max  0.7341
_exptl_absorpt_correction_T_min  0.5586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0269
_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)+(0.0328P)²+0.6131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                3426
_reflns_number_total             4217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0021_suppl.cif
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1622.1(4)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               8106668
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 0.0000 0.02494(7) Uani 1 2 d S . .
N1 N 0.56438(18) 0.12028(7) 0.03575(12) 0.0274(3) Uani 1 1 d . . .
C1 C 0.5217(3) 0.17652(10) -0.03931(17) 0.0401(5) Uani 1 1 d . . .
H1 H 0.458(3) 0.1646(14) -0.104(2) 0.053(7) Uiso 1 1 d . . .
C2 C 0.5754(3) 0.25183(10) -0.02167(16) 0.0415(5) Uani 1 1 d . . .
H2 H 0.541(3) 0.2897(15) -0.077(2) 0.067(8) Uiso 1 1 d . . .
C3 C 0.6780(2) 0.27141(9) 0.07893(14) 0.0265(3) Uani 1 1 d . . .
C4 C 0.7190(2) 0.21377(10) 0.15747(15) 0.0329(4) Uani 1 1 d . . .
H3 H 0.784(3) 0.2267(13) 0.230(2) 0.051(6) Uiso 1 1 d . . .
C5 C 0.6611(2) 0.13993(10) 0.13319(15) 0.0324(4) Uani 1 1 d . . .
H4 H 0.689(3) 0.1001(12) 0.1864(18) 0.035(5) Uiso 1 1 d . . .
C6 C 0.7496(2) 0.35057(9) 0.10863(14) 0.0285(3) Uani 1 1 d . . .
O1 O 0.8397(2) 0.36233(7) 0.19919(11) 0.0428(3) Uani 1 1 d . . .
N2 N 0.7073(2) 0.40520(8) 0.02997(13) 0.0329(3) Uani 1 1 d . . .
H5 H 0.650(3) 0.3965(13) -0.032(2) 0.038(6) Uiso 1 1 d . . .
N3 N 0.7763(2) 0.47784(8) 0.04752(13) 0.0333(3) Uani 1 1 d . . .
C7 C 0.7270(3) 0.52519(10) -0.03125(16) 0.0348(4) Uani 1 1 d . . .
H6 H 0.645(3) 0.5144(14) -0.092(2) 0.052(7) Uiso 1 1 d . . .
C8 C 0.7897(2) 0.60414(9) -0.02715(16) 0.0324(4) Uani 1 1 d . . .
C9 C 0.8941(3) 0.63147(11) 0.06931(19) 0.0442(5) Uani 1 1 d . . .
H7 H 0.923(3) 0.5966(14) 0.129(2) 0.052(7) Uiso 1 1 d . . .
C10 C 0.9507(3) 0.70659(12) 0.0746(2) 0.0537(6) Uani 1 1 d . . .
H8 H 1.019(4) 0.7226(18) 0.140(3) 0.080(9) Uiso 1 1 d . . .
C11 C 0.9059(3) 0.75562(12) -0.0139(2) 0.0561(6) Uani 1 1 d . . .
H9 H 0.944(3) 0.8080(16) -0.012(2) 0.059(7) Uiso 1 1 d . . .
C12 C 0.8047(3) 0.73040(12) -0.1113(2) 0.0497(5) Uani 1 1 d . . .
H10 H 0.778(3) 0.7593(16) -0.173(2) 0.064(8) Uiso 1 1 d . . .
C13 C 0.7487(3) 0.65491(10) -0.11729(17) 0.0366(4) Uani 1 1 d . . .
Br1 Br 0.61335(4) 0.621635(13) -0.25411(2) 0.05686(9) Uani 1 1 d . . .
O2 O 0.5055(2) 0.01571(8) -0.17631(12) 0.0356(3) Uani 1 1 d . . .
H11 H 0.462(3) 0.0447(15) -0.217(2) 0.042(7) Uiso 1 1 d . . .
H12 H 0.577(3) -0.0046(14) -0.203(2) 0.042(7) Uiso 1 1 d . . .
O3 O 0.24140(17) 0.03158(8) -0.03380(13) 0.0367(3) Uani 1 1 d . . .
H13 H 0.174(3) 0.0025(14) -0.072(2) 0.047(7) Uiso 1 1 d . . .
H14 H 0.186(3) 0.0443(16) 0.018(2) 0.059(8) Uiso 1 1 d . . .
N4 N 0.0957(2) 0.08346(9) 0.22401(13) 0.0347(3) Uani 1 1 d . . .
O4 O 0.25312(19) 0.08954(9) 0.24922(15) 0.0531(4) Uani 1 1 d . . .
O5 O 0.0003(2) 0.09650(10) 0.29478(12) 0.0504(4) Uani 1 1 d . . .
O6 O 0.03326(18) 0.06302(9) 0.12546(12) 0.0460(3) 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'
Br Br -0.2901 2.4595 '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
O3 Zn1 O3 180.0 . 3_655
O3 Zn1 O2 93.37(6) . 3_655
O3 Zn1 O2 86.62(6) 3_655 3_655
O3 Zn1 O2 86.63(6) . .
O3 Zn1 O2 93.38(6) 3_655 .
O2 Zn1 O2 180.0 3_655 .
O3 Zn1 N1 88.70(5) . .
O3 Zn1 N1 91.30(5) 3_655 .
O2 Zn1 N1 88.21(5) 3_655 .
O2 Zn1 N1 91.79(5) . .
O3 Zn1 N1 91.30(5) . 3_655
O3 Zn1 N1 88.70(5) 3_655 3_655
O2 Zn1 N1 91.79(5) 3_655 3_655
O2 Zn1 N1 88.21(5) . 3_655
N1 Zn1 N1 180.0 . 3_655
C1 N1 C5 116.73(14) . .
C1 N1 Zn1 122.99(12) . .
C5 N1 Zn1 120.11(11) . .
N1 C1 C2 123.49(17) . .
N1 C1 H1 118.0(16) . .
C2 C1 H1 118.5(16) . .
C1 C2 C3 119.35(17) . .
C1 C2 H2 120.5(16) . .
C3 C2 H2 120.2(16) . .
C4 C3 C2 117.21(15) . .
C4 C3 C6 117.58(14) . .
C2 C3 C6 125.21(15) . .
C3 C4 C5 119.91(16) . .
C3 C4 H3 118.7(14) . .
C5 C4 H3 121.3(14) . .
N1 C5 C4 123.29(16) . .
N1 C5 H4 116.3(13) . .
C4 C5 H4 120.4(13) . .
O1 C6 N2 123.49(15) . .
O1 C6 C3 120.60(15) . .
N2 C6 C3 115.91(14) . .
C6 N2 N3 119.47(15) . .
C6 N2 H5 123.0(15) . .
N3 N2 H5 117.2(15) . .
C7 N3 N2 114.41(15) . .
N3 C7 C8 121.54(18) . .
N3 C7 H6 123.7(15) . .
C8 C7 H6 114.6(15) . .
C13 C8 C9 117.47(17) . .
C13 C8 C7 122.26(18) . .
C9 C8 C7 120.27(17) . .
C10 C9 C8 120.5(2) . .
C10 C9 H7 122.7(15) . .
C8 C9 H7 116.8(15) . .
C11 C10 C9 120.9(2) . .
C11 C10 H8 121.2(19) . .
C9 C10 H8 118.0(19) . .
C10 C11 C12 120.3(2) . .
C10 C11 H9 122.1(15) . .
C12 C11 H9 117.6(15) . .
C11 C12 C13 119.0(2) . .
C11 C12 H10 123.5(17) . .
C13 C12 H10 117.3(18) . .
C12 C13 C8 121.8(2) . .
C12 C13 Br1 117.82(16) . .
C8 C13 Br1 120.37(14) . .
Zn1 O2 H11 131.2(18) . .
Zn1 O2 H12 118.4(18) . .
H11 O2 H12 109(2) . .
Zn1 O3 H13 118.3(17) . .
Zn1 O3 H14 122.2(18) . .
H13 O3 H14 102(2) . .
O5 N4 O4 120.76(17) . .
O5 N4 O6 120.00(16) . .
O4 N4 O6 119.24(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.0936(13) .
Zn1 O3 2.0937(13) 3_655
Zn1 O2 2.1304(14) 3_655
Zn1 O2 2.1304(14) .
Zn1 N1 2.1809(13) .
Zn1 N1 2.1810(13) 3_655
N1 C1 1.336(2) .
N1 C5 1.336(2) .
C1 C2 1.384(3) .
C1 H1 0.88(3) .
C2 C3 1.386(2) .
C2 H2 0.94(3) .
C3 C4 1.378(2) .
C3 C6 1.511(2) .
C4 C5 1.380(2) .
C4 H3 0.97(2) .
C5 H4 0.94(2) .
C6 O1 1.219(2) .
C6 N2 1.343(2) .
N2 N3 1.3800(19) .
N2 H5 0.82(2) .
N3 C7 1.267(2) .
C7 C8 1.459(2) .
C7 H6 0.92(3) .
C8 C13 1.393(3) .
C8 C9 1.395(3) .
C9 C10 1.380(3) .
C9 H7 0.94(3) .
C10 C11 1.363(3) .
C10 H8 0.92(3) .
C11 C12 1.379(4) .
C11 H9 0.96(3) .
C12 C13 1.385(3) .
C12 H10 0.89(3) .
C13 Br1 1.902(2) .
O2 H11 0.75(3) .
O2 H12 0.78(2) .
O3 H13 0.82(3) .
O3 H14 0.84(3) .
N4 O5 1.235(2) .
N4 O4 1.238(2) .
N4 O6 1.257(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H5 O5 0.82(2) 2.22(2) 3.028(2) 166(2) 4_665
O2 H11 O1 0.75(3) 2.06(3) 2.7999(19) 168(2) 4_565
O2 H12 O4 0.78(2) 2.12(3) 2.872(2) 162(2) 3_655
O3 H13 O6 0.82(3) 2.02(3) 2.809(2) 162(2) 3
O3 H14 O6 0.84(3) 1.92(3) 2.751(2) 172(3) .
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
O3 Zn1 N1 C1 -57.66(16) . . . .
O3 Zn1 N1 C1 122.34(16) 3_655 . . .
O2 Zn1 N1 C1 -151.08(16) 3_655 . . .
O2 Zn1 N1 C1 28.92(16) . . . .
N1 Zn1 N1 C1 -179(21) 3_655 . . .
O3 Zn1 N1 C5 127.31(14) . . . .
O3 Zn1 N1 C5 -52.69(14) 3_655 . . .
O2 Zn1 N1 C5 33.89(14) 3_655 . . .
O2 Zn1 N1 C5 -146.11(14) . . . .
N1 Zn1 N1 C5 6(21) 3_655 . . .
C5 N1 C1 C2 1.4(3) . . . .
Zn1 N1 C1 C2 -173.77(18) . . . .
N1 C1 C2 C3 -0.4(4) . . . .
C1 C2 C3 C4 -0.9(3) . . . .
C1 C2 C3 C6 178.39(19) . . . .
C2 C3 C4 C5 1.3(3) . . . .
C6 C3 C4 C5 -178.09(17) . . . .
C1 N1 C5 C4 -1.0(3) . . . .
Zn1 N1 C5 C4 174.30(15) . . . .
C3 C4 C5 N1 -0.3(3) . . . .
C4 C3 C6 O1 -0.2(3) . . . .
C2 C3 C6 O1 -179.6(2) . . . .
C4 C3 C6 N2 179.81(17) . . . .
C2 C3 C6 N2 0.5(3) . . . .
O1 C6 N2 N3 4.1(3) . . . .
C3 C6 N2 N3 -175.92(15) . . . .
C6 N2 N3 C7 -179.38(18) . . . .
N2 N3 C7 C8 -178.94(17) . . . .
N3 C7 C8 C13 174.22(19) . . . .
N3 C7 C8 C9 -6.0(3) . . . .
C13 C8 C9 C10 1.2(3) . . . .
C7 C8 C9 C10 -178.6(2) . . . .
C8 C9 C10 C11 0.1(4) . . . .
C9 C10 C11 C12 -0.9(4) . . . .
C10 C11 C12 C13 0.4(4) . . . .
C11 C12 C13 C8 0.9(3) . . . .
C11 C12 C13 Br1 -178.71(18) . . . .
C9 C8 C13 C12 -1.7(3) . . . .
C7 C8 C13 C12 178.0(2) . . . .
C9 C8 C13 Br1 177.91(15) . . . .
C7 C8 C13 Br1 -2.3(3) . . . .
