#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:48:07 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/12/7041257.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_7041257
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 Cd N8 O2'
_chemical_formula_sum            'C18 H10 Br4 Cd N8 O2'
_chemical_formula_weight         802.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8274(3)
_cell_length_b                   7.8274(3)
_cell_length_c                   36.8134(15)
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1900
_cell_measurement_theta_min      3.7180
_cell_volume                     2255.49(15)
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            4795
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.090
_exptl_absorpt_correction_T_max  0.234
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0399
_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)+(0.0204P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                2014
_reflns_number_total             2300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04059d2.cif
_cod_data_source_block           cd
_cod_depositor_comments
'Adding full bibliography for 7041256--7041259.cif.'
_cod_original_cell_volume        2255.5(2)
_cod_database_code               7041257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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
Cd1 Cd 0.97107(5) -0.02893(5) 0.5000 0.02566(15) Uani 1 2 d S
Br1 Br 1.17717(11) -0.33693(10) 0.610775(18) 0.0536(2) Uani 1 1 d .
Br2 Br 0.96478(12) 0.18270(10) 0.704840(17) 0.0651(3) Uani 1 1 d .
O1 O 1.0815(5) -0.0794(5) 0.55374(9) 0.0338(10) Uani 1 1 d .
N2 N 0.9524(6) 0.6768(6) 0.49470(12) 0.0332(11) Uani 1 1 d .
C2 C 1.0600(6) -0.0146(7) 0.58492(14) 0.0281(13) Uani 1 1 d .
C1 C 0.9955(7) 0.1515(7) 0.59216(14) 0.0305(14) Uani 1 1 d .
N4 N 0.9670(7) 0.2533(6) 0.52931(13) 0.0342(12) Uani 1 1 d .
C4 C 1.0829(7) -0.0490(8) 0.65144(15) 0.0342(14) Uani 1 1 d .
H4 H 1.1175 -0.1147 0.6711 0.041 Uiso 1 1 calc R
C3 C 1.1024(7) -0.1086(7) 0.61683(15) 0.0307(14) Uani 1 1 d .
N1 N 0.8580(7) 0.5884(7) 0.46874(14) 0.0443(15) Uani 1 1 d .
N3 N 0.9414(7) 0.4088(6) 0.51056(12) 0.0322(13) Uani 1 1 d .
C5 C 1.0108(8) 0.1106(8) 0.65682(14) 0.0381(16) Uani 1 1 d .
C6 C 0.9726(9) 0.2110(7) 0.62786(14) 0.0363(15) Uani 1 1 d .
H6 H 0.9306 0.3207 0.6317 0.044 Uiso 1 1 calc R
C7 C 0.9572(8) 0.2753(7) 0.56429(15) 0.0317(14) Uani 1 1 d .
H7 H 0.9216 0.3824 0.5722 0.038 Uiso 1 1 calc R
C8 C 0.8543(9) 0.4307(8) 0.47891(16) 0.0440(19) Uani 1 1 d .
H8 H 0.7995 0.3436 0.4663 0.053 Uiso 1 1 calc R
C9 C 0.9996(8) 0.5671(7) 0.51919(15) 0.0363(17) Uani 1 1 d .
H9 H 1.0639 0.5932 0.5397 0.044 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'
Cd Cd -0.8075 1.2024 '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'
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 Cd1 O1 162.6(2) . 7_646
O1 Cd1 N2 85.50(15) . 1_545
O1 Cd1 N2 107.73(15) 7_646 1_545
O1 Cd1 N2 107.73(15) . 7_546
O1 Cd1 N2 85.50(15) 7_646 7_546
N2 Cd1 N2 83.2(2) 1_545 7_546
O1 Cd1 N4 76.79(15) . .
O1 Cd1 N4 92.25(15) 7_646 .
N2 Cd1 N4 158.38(16) 1_545 .
N2 Cd1 N4 90.40(18) 7_546 .
O1 Cd1 N4 92.25(15) . 7_646
O1 Cd1 N4 76.79(15) 7_646 7_646
N2 Cd1 N4 90.40(18) 1_545 7_646
N2 Cd1 N4 158.38(16) 7_546 7_646
N4 Cd1 N4 102.5(3) . 7_646
C2 O1 Cd1 133.8(3) . .
C9 N2 N1 107.4(5) . .
C9 N2 Cd1 125.5(4) . 1_565
N1 N2 Cd1 125.8(3) . 1_565
O1 C2 C1 125.8(5) . .
O1 C2 C3 120.6(5) . .
C1 C2 C3 113.6(5) . .
C6 C1 C2 121.6(5) . .
C6 C1 C7 114.6(5) . .
C2 C1 C7 123.7(5) . .
C7 N4 N3 111.2(4) . .
C7 N4 Cd1 123.6(4) . .
N3 N4 Cd1 124.1(3) . .
C3 C4 C5 119.2(5) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C4 C3 C2 124.5(5) . .
C4 C3 Br1 117.8(4) . .
C2 C3 Br1 117.5(4) . .
C8 N1 N2 106.7(5) . .
C9 N3 C8 104.7(5) . .
C9 N3 N4 128.6(5) . .
C8 N3 N4 126.7(5) . .
C6 C5 C4 120.0(5) . .
C6 C5 Br2 121.3(5) . .
C4 C5 Br2 118.7(4) . .
C5 C6 C1 120.9(5) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
N4 C7 C1 127.1(5) . .
N4 C7 H7 116.5 . .
C1 C7 H7 116.5 . .
N1 C8 N3 111.0(5) . .
N1 C8 H8 124.5 . .
N3 C8 H8 124.5 . .
N2 C9 N3 110.2(5) . .
N2 C9 H9 124.9 . .
N3 C9 H9 124.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.195(4) .
Cd1 O1 2.195(4) 7_646
Cd1 N2 2.317(5) 1_545
Cd1 N2 2.317(5) 7_546
Cd1 N4 2.459(5) .
Cd1 N4 2.459(5) 7_646
Br1 C3 1.894(6) .
Br2 C5 1.890(5) .
O1 C2 1.266(6) .
N2 C9 1.298(7) .
N2 N1 1.392(6) .
N2 Cd1 2.317(5) 1_565
C2 C1 1.420(8) .
C2 C3 1.425(7) .
C1 C6 1.406(7) .
C1 C7 1.443(7) .
N4 C7 1.301(6) .
N4 N3 1.413(6) .
C4 C3 1.365(7) .
C4 C5 1.385(8) .
C4 H4 0.9300 .
N1 C8 1.290(7) .
N3 C9 1.358(7) .
N3 C8 1.361(7) .
C5 C6 1.358(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 H9 0.9300 .
