#------------------------------------------------------------------------------
#$Date: 2017-02-04 14:48:07 +0100 (Sat 04 de Feb de 2017) $
#$Revision: 191588 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/12/7041258.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_7041258
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 Cl4 N8 O2 Zn'
_chemical_formula_sum            'C18 H10 Cl4 N8 O2 Zn'
_chemical_formula_weight         577.51
_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                 100.145(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1364(8)
_cell_length_b                   8.6903(4)
_cell_length_c                   10.3966(4)
_cell_measurement_reflns_used    2239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8170
_cell_measurement_theta_min      3.9720
_cell_volume                     1079.37(10)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4082
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0415
_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)+(0.0510P)²+2.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                1640
_reflns_number_total             1902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04059d2.cif
_cod_data_source_block           1407067
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041256--7041259.cif.
;
_cod_original_sg_symbol_H-M      'P 2(1)/c '
_cod_database_code               7041258
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 0.0248(2) Uani 1 2 d S
Cl1 Cl 0.20872(9) 0.32173(14) 0.89277(9) 0.0473(3) Uani 1 1 d .
Cl2 Cl 0.58972(12) 0.5727(3) 0.79540(16) 0.1081(8) Uani 1 1 d .
O1 O 0.1223(2) 0.3889(3) 0.6208(2) 0.0299(6) Uani 1 1 d .
C7 C 0.2350(3) 0.5744(5) 0.4437(4) 0.0355(9) Uani 1 1 d .
H7 H 0.2818 0.6240 0.3950 0.043 Uiso 1 1 calc R
C6 C 0.3965(4) 0.5655(7) 0.6181(4) 0.0566(13) Uani 1 1 d .
H6 H 0.4357 0.6174 0.5622 0.068 Uiso 1 1 calc R
C1 C 0.2842(3) 0.5243(5) 0.5751(4) 0.0377(9) Uani 1 1 d .
C2 C 0.2223(3) 0.4398(4) 0.6555(3) 0.0289(8) Uani 1 1 d .
C3 C 0.2812(3) 0.4138(5) 0.7863(4) 0.0349(9) Uani 1 1 d .
C5 C 0.4484(4) 0.5294(7) 0.7421(5) 0.0614(15) Uani 1 1 d .
C4 C 0.3895(4) 0.4556(6) 0.8275(4) 0.0528(12) Uani 1 1 d .
H4 H 0.4242 0.4348 0.9128 0.063 Uiso 1 1 calc R
N4 N 0.1327(3) 0.5557(4) 0.3901(3) 0.0270(7) Uani 1 1 d .
N2 N 0.0518(3) 0.7906(3) 0.1117(3) 0.0285(7) Uani 1 1 d .
N3 N 0.1084(3) 0.6249(3) 0.2641(3) 0.0275(7) Uani 1 1 d .
N1 N 0.0724(3) 0.6544(4) 0.0527(3) 0.0383(8) Uani 1 1 d .
C8 C 0.1049(4) 0.5564(5) 0.1466(3) 0.0368(9) Uani 1 1 d .
H8A H 0.1230 0.4540 0.1345 0.044 Uiso 1 1 calc R
C9 C 0.0741(3) 0.7696(4) 0.2385(3) 0.0309(8) Uani 1 1 d .
H9A H 0.0671 0.8439 0.3010 0.037 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'
Cl Cl 0.1484 0.1585 '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 180.0 3_566 .
O1 Zn1 N4 95.62(10) 3_566 .
O1 Zn1 N4 84.38(10) . .
O1 Zn1 N4 84.38(10) 3_566 3_566
O1 Zn1 N4 95.62(10) . 3_566
N4 Zn1 N4 180.0 . 3_566
O1 Zn1 N2 87.50(10) 3_566 2_545
O1 Zn1 N2 92.50(10) . 2_545
N4 Zn1 N2 94.35(11) . 2_545
N4 Zn1 N2 85.65(11) 3_566 2_545
O1 Zn1 N2 92.50(10) 3_566 4_576
O1 Zn1 N2 87.50(10) . 4_576
N4 Zn1 N2 85.65(11) . 4_576
N4 Zn1 N2 94.35(11) 3_566 4_576
N2 Zn1 N2 180.00(9) 2_545 4_576
C2 O1 Zn1 124.6(2) . .
N4 C7 C1 125.2(3) . .
N4 C7 H7 117.4 . .
C1 C7 H7 117.4 . .
C5 C6 C1 120.2(4) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
C6 C1 C2 121.9(4) . .
C6 C1 C7 115.9(4) . .
C2 C1 C7 122.2(3) . .
O1 C2 C1 125.8(3) . .
O1 C2 C3 120.0(3) . .
C1 C2 C3 114.3(3) . .
C4 C3 C2 123.2(4) . .
C4 C3 Cl1 119.7(3) . .
C2 C3 Cl1 117.1(3) . .
C6 C5 C4 120.3(4) . .
C6 C5 Cl2 120.9(4) . .
C4 C5 Cl2 118.8(3) . .
C3 C4 C5 120.0(4) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C7 N4 N3 112.1(3) . .
C7 N4 Zn1 123.2(2) . .
N3 N4 Zn1 121.4(2) . .
C9 N2 N1 107.9(3) . .
C9 N2 Zn1 129.6(3) . 2
N1 N2 Zn1 122.4(2) . 2
C9 N3 C8 106.0(3) . .
C9 N3 N4 126.0(3) . .
C8 N3 N4 127.8(3) . .
C8 N1 N2 106.5(3) . .
N1 C8 N3 110.3(3) . .
N1 C8 H8A 124.9 . .
N3 C8 H8A 124.9 . .
N2 C9 N3 109.4(3) . .
N2 C9 H9A 125.3 . .
N3 C9 H9A 125.3 . .
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(2) 3_566
Zn1 O1 2.013(2) .
Zn1 N4 2.187(3) .
Zn1 N4 2.187(3) 3_566
Zn1 N2 2.191(3) 2_545
Zn1 N2 2.191(3) 4_576
Cl1 C3 1.727(4) .
Cl2 C5 1.748(5) .
O1 C2 1.283(4) .
C7 N4 1.279(5) .
C7 C1 1.457(5) .
C7 H7 0.9300 .
C6 C5 1.367(6) .
C6 C1 1.404(6) .
C6 H6 0.9300 .
C1 C2 1.422(6) .
C2 C3 1.439(5) .
C3 C4 1.358(6) .
C5 C4 1.392(7) .
C4 H4 0.9300 .
N4 N3 1.424(4) .
N2 C9 1.311(4) .
N2 N1 1.376(4) .
N2 Zn1 2.191(3) 2
N3 C9 1.337(5) .
N3 C8 1.353(5) .
N1 C8 1.302(5) .
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 9(100) 3_566
N4 Zn1 O1 C2 40.7(3) .
N4 Zn1 O1 C2 -139.3(3) 3_566
N2 Zn1 O1 C2 134.8(3) 2_545
N2 Zn1 O1 C2 -45.2(3) 4_576
C5 C6 C1 C2 -2.4(8) .
C5 C6 C1 C7 177.1(5) .
N4 C7 C1 C6 -175.9(5) .
N4 C7 C1 C2 3.6(7) .
Zn1 O1 C2 C1 -36.4(5) .
Zn1 O1 C2 C3 143.1(3) .
C6 C1 C2 O1 -175.1(4) .
C7 C1 C2 O1 5.4(7) .
C6 C1 C2 C3 5.4(6) .
C7 C1 C2 C3 -174.1(4) .
O1 C2 C3 C4 175.7(4) .
C1 C2 C3 C4 -4.8(6) .
O1 C2 C3 Cl1 -3.2(5) .
C1 C2 C3 Cl1 176.4(3) .
C1 C6 C5 C4 -1.8(9) .
C1 C6 C5 Cl2 177.4(4) .
C2 C3 C4 C5 1.0(8) .
Cl1 C3 C4 C5 179.8(4) .
C6 C5 C4 C3 2.5(9) .
Cl2 C5 C4 C3 -176.7(4) .
C1 C7 N4 N3 176.6(4) .
C1 C7 N4 Zn1 16.8(6) .
O1 Zn1 N4 C7 148.5(3) 3_566
O1 Zn1 N4 C7 -31.5(3) .
N4 Zn1 N4 C7 153(100) 3_566
N2 Zn1 N4 C7 -123.6(3) 2_545
N2 Zn1 N4 C7 56.4(3) 4_576
O1 Zn1 N4 N3 -9.4(3) 3_566
O1 Zn1 N4 N3 170.6(3) .
N4 Zn1 N4 N3 -5(100) 3_566
N2 Zn1 N4 N3 78.5(3) 2_545
N2 Zn1 N4 N3 -101.5(3) 4_576
C7 N4 N3 C9 -89.3(4) .
Zn1 N4 N3 C9 70.9(4) .
C7 N4 N3 C8 97.3(5) .
Zn1 N4 N3 C8 -102.5(4) .
C9 N2 N1 C8 0.8(5) .
Zn1 N2 N1 C8 177.8(3) 2
N2 N1 C8 N3 -1.3(5) .
C9 N3 C8 N1 1.3(5) .
N4 N3 C8 N1 175.8(3) .
N1 N2 C9 N3 0.0(4) .
Zn1 N2 C9 N3 -176.7(2) 2
C8 N3 C9 N2 -0.8(4) .
N4 N3 C9 N2 -175.4(3) .
