#------------------------------------------------------------------------------
#$Date: 2017-02-04 14:48:07 +0100 (Sat 04 de Feb de 2017) $
#$Revision: 191588 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/12/7041256.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_7041256
loop_
_publ_author_name
'Zhang, Shu-Hua'
'Wang, Ji-Ming'
'Zhang, Hai-Yang'
'Fan, Yi-Peng'
'Xiao, Yu'
_publ_section_title
;
 Highly efficient electrochemiluminescence based on 4-amino-1,2,4-triazole
 Schiff base two-dimensional Zn/Cd coordination polymers.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              410
_journal_page_last               419
_journal_paper_doi               10.1039/c6dt04059d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C18 H10 Br4 N8 O2 Zn'
_chemical_formula_sum            'C18 H10 Br4 N8 O2 Zn'
_chemical_formula_weight         755.35
_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
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.151(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6370(6)
_cell_length_b                   8.9158(3)
_cell_length_c                   10.3960(4)
_cell_measurement_reflns_used    1528
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4060
_cell_measurement_theta_min      3.6010
_cell_volume                     1152.97(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω 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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4376
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.031
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.845
_refine_diff_density_min         -2.404
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0708
_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)+(0.1010P)²+13.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                1598
_reflns_number_total             2039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04059d2.cif
_cod_data_source_block           zn
_cod_depositor_comments
'Adding full bibliography for 7041256--7041259.cif.'
_cod_original_sg_symbol_H-M      'P 2(1)/c '
_cod_database_code               7041256
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
Zn1 Zn 0.0000 0.5000 0.5000 0.0302(4) Uani 1 2 d S
Br1 Br 0.20461(9) 0.31909(13) 0.89786(9) 0.0496(4) Uani 1 1 d .
Br2 Br 0.57848(15) 0.5990(4) 0.7903(2) 0.1561(14) Uani 1 1 d .
O1 O 0.1216(5) 0.3961(7) 0.6176(6) 0.0368(15) Uani 1 1 d .
C7 C 0.2233(8) 0.5859(11) 0.4394(9) 0.039(2) Uani 1 1 d .
H7 H 0.2663 0.6384 0.3909 0.046 Uiso 1 1 calc R
C6 C 0.3802(10) 0.5816(16) 0.6104(11) 0.070(4) Uani 1 1 d .
H6 H 0.4161 0.6339 0.5537 0.084 Uiso 1 1 calc R
C1 C 0.2722(8) 0.5358(12) 0.5692(9) 0.043(2) Uani 1 1 d .
C2 C 0.2166(7) 0.4501(10) 0.6523(9) 0.034(2) Uani 1 1 d .
C3 C 0.2753(8) 0.4266(12) 0.7805(9) 0.043(2) Uani 1 1 d .
C5 C 0.4318(10) 0.5477(19) 0.7353(12) 0.080(5) Uani 1 1 d .
C4 C 0.3780(10) 0.4722(15) 0.8216(10) 0.064(4) Uani 1 1 d .
H4 H 0.4122 0.4532 0.9068 0.077 Uiso 1 1 calc R
N4 N 0.1250(6) 0.5629(8) 0.3868(6) 0.0316(16) Uani 1 1 d .
N2 N 0.0467(7) 0.7933(8) 0.1098(7) 0.0347(17) Uani 1 1 d .
N3 N 0.1005(6) 0.6315(9) 0.2613(7) 0.0341(17) Uani 1 1 d .
N1 N 0.0654(8) 0.6604(9) 0.0510(7) 0.045(2) Uani 1 1 d .
C8 C 0.0962(8) 0.5635(11) 0.1434(9) 0.041(2) Uani 1 1 d .
H8A H 0.1128 0.4635 0.1308 0.049 Uiso 1 1 calc R
C9 C 0.0685(7) 0.7712(10) 0.2364(8) 0.034(2) Uani 1 1 d .
H9A H 0.0624 0.8432 0.2994 0.041 Uiso 1 1 calc R
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'
Br Br -0.2901 2.4595 '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
O1 Zn1 O1 180.000(1) . 3_566
O1 Zn1 N2 92.1(3) . 2_545
O1 Zn1 N2 87.9(3) 3_566 2_545
O1 Zn1 N2 87.9(3) . 4_576
O1 Zn1 N2 92.1(3) 3_566 4_576
N2 Zn1 N2 180.0(3) 2_545 4_576
O1 Zn1 N4 84.2(3) . .
O1 Zn1 N4 95.8(3) 3_566 .
N2 Zn1 N4 95.1(3) 2_545 .
N2 Zn1 N4 84.9(3) 4_576 .
O1 Zn1 N4 95.8(3) . 3_566
O1 Zn1 N4 84.2(3) 3_566 3_566
N2 Zn1 N4 84.9(3) 2_545 3_566
N2 Zn1 N4 95.1(3) 4_576 3_566
N4 Zn1 N4 180.000(1) . 3_566
C2 O1 Zn1 125.0(6) . .
N4 C7 C1 124.6(9) . .
N4 C7 H7 117.7 . .
C1 C7 H7 117.7 . .
C5 C6 C1 119.4(10) . .
C5 C6 H6 120.3 . .
C1 C6 H6 120.3 . .
C6 C1 C2 121.5(9) . .
C6 C1 C7 114.9(9) . .
C2 C1 C7 123.6(9) . .
O1 C2 C1 124.5(8) . .
O1 C2 C3 121.0(8) . .
C1 C2 C3 114.5(8) . .
C4 C3 C2 124.3(9) . .
C4 C3 Br1 118.9(7) . .
C2 C3 Br1 116.8(7) . .
C6 C5 C4 120.6(11) . .
C6 C5 Br2 120.4(9) . .
C4 C5 Br2 119.0(8) . .
C3 C4 C5 119.4(9) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C7 N4 N3 111.1(7) . .
C7 N4 Zn1 123.0(6) . .
N3 N4 Zn1 122.5(5) . .
C9 N2 N1 107.2(7) . .
C9 N2 Zn1 129.7(6) . 2
N1 N2 Zn1 123.0(5) . 2
C9 N3 C8 106.3(7) . .
C9 N3 N4 126.5(7) . .
C8 N3 N4 127.0(8) . .
C8 N1 N2 107.3(7) . .
N1 C8 N3 109.2(9) . .
N1 C8 H8A 125.4 . .
N3 C8 H8A 125.4 . .
N2 C9 N3 110.0(8) . .
N2 C9 H9A 125.0 . .
N3 C9 H9A 125.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.013(6) .
Zn1 O1 2.013(6) 3_566
Zn1 N2 2.194(7) 2_545
Zn1 N2 2.194(7) 4_576
Zn1 N4 2.202(8) .
Zn1 N4 2.202(8) 3_566
Br1 C3 1.895(10) .
Br2 C5 1.897(11) .
O1 C2 1.285(11) .
C7 N4 1.282(12) .
C7 C1 1.452(12) .
C7 H7 0.9300 .
C6 C5 1.380(15) .
C6 C1 1.417(15) .
C6 H6 0.9300 .
C1 C2 1.427(14) .
C2 C3 1.422(12) .
C3 C4 1.355(15) .
C5 C4 1.391(16) .
C4 H4 0.9300 .
N4 N3 1.425(9) .
N2 C9 1.311(11) .
N2 N1 1.372(11) .
N2 Zn1 2.194(7) 2
N3 C9 1.321(12) .
N3 C8 1.361(12) .
N1 C8 1.300(12) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
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
O1 Zn1 O1 C2 -132(100) 3_566
N2 Zn1 O1 C2 136.3(7) 2_545
N2 Zn1 O1 C2 -43.7(7) 4_576
N4 Zn1 O1 C2 41.5(7) .
N4 Zn1 O1 C2 -138.5(7) 3_566
C5 C6 C1 C2 -3(2) .
C5 C6 C1 C7 176.0(14) .
N4 C7 C1 C6 -176.4(11) .
N4 C7 C1 C2 2.1(17) .
Zn1 O1 C2 C1 -37.6(13) .
Zn1 O1 C2 C3 142.6(8) .
C6 C1 C2 O1 -174.8(11) .
C7 C1 C2 O1 6.8(16) .
C6 C1 C2 C3 5.0(16) .
C7 C1 C2 C3 -173.5(10) .
O1 C2 C3 C4 175.9(11) .
C1 C2 C3 C4 -3.9(17) .
O1 C2 C3 Br1 -2.2(13) .
C1 C2 C3 Br1 178.0(7) .
C1 C6 C5 C4 -1(3) .
C1 C6 C5 Br2 177.0(11) .
C2 C3 C4 C5 0(2) .
Br1 C3 C4 C5 178.3(12) .
C6 C5 C4 C3 3(3) .
Br2 C5 C4 C3 -175.8(11) .
C1 C7 N4 N3 177.5(9) .
C1 C7 N4 Zn1 17.8(14) .
O1 Zn1 N4 C7 -31.9(8) .
O1 Zn1 N4 C7 148.1(8) 3_566
N2 Zn1 N4 C7 -123.4(8) 2_545
N2 Zn1 N4 C7 56.6(8) 4_576
N4 Zn1 N4 C7 75(100) 3_566
O1 Zn1 N4 N3 170.7(6) .
O1 Zn1 N4 N3 -9.3(6) 3_566
N2 Zn1 N4 N3 79.1(6) 2_545
N2 Zn1 N4 N3 -100.9(6) 4_576
N4 Zn1 N4 N3 -83(100) 3_566
C7 N4 N3 C9 -86.8(11) .
Zn1 N4 N3 C9 73.0(10) .
C7 N4 N3 C8 99.3(11) .
Zn1 N4 N3 C8 -100.9(10) .
C9 N2 N1 C8 0.8(11) .
Zn1 N2 N1 C8 176.9(7) 2
N2 N1 C8 N3 -1.4(12) .
C9 N3 C8 N1 1.5(12) .
N4 N3 C8 N1 176.4(8) .
N1 N2 C9 N3 0.2(11) .
Zn1 N2 C9 N3 -175.6(6) 2
C8 N3 C9 N2 -1.0(11) .
N4 N3 C9 N2 -176.0(8) .
