#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:28:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180436 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/05/7210570.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_7210570
loop_
_publ_author_name
'Yang, Pan'
'Wu, Xiang Xia'
'Huo, Jian Zhong'
'Ding, Bin'
'Wang, Ying'
'Wang, XiuGuang'
_publ_section_title
;
 Hydrothermal synthesis and characterization of a series of luminescent
 Zn(ii) and Cd(ii) coordination polymers with the new versatile
 multidentate ligand 1,3-di-(1,2,4-triazol-4-yl)benzene
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              8097
_journal_paper_doi               10.1039/c3ce40946e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C10 H8 Br2 N6 Zn, H2 O'
_chemical_formula_sum            'C10 H10 Br2 N6 O Zn'
_chemical_formula_weight         455.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.135(3)
_cell_length_b                   13.562(4)
_cell_length_c                   20.655(6)
_cell_measurement_reflns_used    950
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      2.70
_cell_volume                     2839.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.1004
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    7.363
_exptl_absorpt_correction_T_max  0.6267
_exptl_absorpt_correction_T_min  0.3854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.418
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0717
_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)+(0.1058P)²+1.8722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1937
_reflns_number_gt                1546
_reflns_number_total             2442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40946e.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2839.2(15)
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               7210570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Br1 Br 0.47826(11) 0.61643(9) 0.42900(6) 0.0333(4) Uani 1 1 d .
Br2 Br 0.32846(13) 0.37679(10) 0.34678(6) 0.0419(4) Uani 1 1 d .
C1 C 0.9423(11) 0.3720(8) 0.4937(5) 0.025(3) Uani 1 1 d .
C2 C 0.8970(11) 0.3861(9) 0.5569(5) 0.029(3) Uani 1 1 d .
H2 H 0.8064 0.3986 0.5651 0.035 Uiso 1 1 calc R
C3 C 0.9865(11) 0.3817(8) 0.6068(5) 0.026(3) Uani 1 1 d .
C4 C 1.1193(10) 0.3614(7) 0.5955(5) 0.020(2) Uani 1 1 d .
H4 H 1.1794 0.3554 0.6306 0.025 Uiso 1 1 calc R
C5 C 1.1619(12) 0.3500(9) 0.5328(6) 0.032(3) Uani 1 1 d .
H5 H 1.2531 0.3394 0.5247 0.038 Uiso 1 1 calc R
C6 C 1.0752(11) 0.3539(8) 0.4815(6) 0.025(3) Uani 1 1 d .
H6 H 1.1056 0.3444 0.4384 0.031 Uiso 1 1 calc R
C7 C 0.8643(13) 0.3416(10) 0.3793(6) 0.041(3) Uani 1 1 d .
H7 H 0.9402 0.3085 0.3633 0.049 Uiso 1 1 calc R
C8 C 0.7342(11) 0.4237(9) 0.4423(5) 0.028(3) Uani 1 1 d .
H8 H 0.6988 0.4580 0.4785 0.034 Uiso 1 1 calc R
C9 C 0.8249(12) 0.3801(9) 0.6995(6) 0.038(3) Uani 1 1 d .
H9 H 0.7554 0.3447 0.6792 0.045 Uiso 1 1 calc R
C10 C 1.0119(12) 0.4559(9) 0.7166(5) 0.032(3) Uani 1 1 d .
H10 H 1.0977 0.4826 0.7109 0.039 Uiso 1 1 calc R
N1 N 0.6766(9) 0.4153(7) 0.3854(4) 0.027(2) Uani 1 1 d .
N2 N 0.7552(11) 0.3611(8) 0.3446(4) 0.038(3) Uani 1 1 d .
N3 N 0.8502(9) 0.3766(7) 0.4413(4) 0.025(2) Uani 1 1 d .
N4 N 0.9414(9) 0.4613(7) 0.7700(5) 0.028(2) Uani 1 1 d .
N5 N 0.8239(10) 0.4124(8) 0.7598(5) 0.037(3) Uani 1 1 d .
N6 N 0.9421(9) 0.4057(7) 0.6707(5) 0.030(2) Uani 1 1 d .
O1 O 0.0641(9) 0.2734(8) 0.2600(5) 0.061(3) Uani 1 1 d .
H1A H 0.0992 0.2899 0.2243 0.074 Uiso 1 1 d R
H1B H 0.1151 0.2921 0.2903 0.074 Uiso 1 1 d R
Zn1 Zn 0.50903(12) 0.48354(10) 0.35666(6) 0.0261(4) 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'
Br Br -0.2901 2.4595 '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
C6 C1 C2 120.8(10) . .
C6 C1 N3 120.0(10) . .
C2 C1 N3 119.2(10) . .
C3 C2 C1 118.6(11) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 121.2(10) . .
C2 C3 N6 118.4(10) . .
C4 C3 N6 120.2(9) . .
C5 C4 C3 119.0(10) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 121.3(11) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C1 118.9(10) . .
C5 C6 H6 120.6 . .
C1 C6 H6 120.6 . .
N2 C7 N3 110.1(11) . .
N2 C7 H7 125.0 . .
N3 C7 H7 125.0 . .
N1 C8 N3 109.5(10) . .
N1 C8 H8 125.3 . .
N3 C8 H8 125.3 . .
N5 C9 N6 109.4(11) . .
N5 C9 H9 125.3 . .
N6 C9 H9 125.3 . .
N4 C10 N6 109.2(10) . .
N4 C10 H10 125.4 . .
N6 C10 H10 125.4 . .
C8 N1 N2 109.7(9) . .
C8 N1 Zn1 126.4(8) . .
N2 N1 Zn1 123.5(7) . .
C7 N2 N1 104.8(9) . .
C8 N3 C7 105.8(9) . .
C8 N3 C1 125.5(9) . .
C7 N3 C1 128.5(10) . .
C10 N4 N5 108.3(9) . .
C10 N4 Zn1 129.3(8) . 2_665
N5 N4 Zn1 122.1(7) . 2_665
C9 N5 N4 107.2(10) . .
C10 N6 C9 105.9(10) . .
C10 N6 C3 126.2(9) . .
C9 N6 C3 127.8(10) . .
H1A O1 H1B 107.8 . .
N4 Zn1 N1 102.8(4) 2_664 .
N4 Zn1 Br2 110.4(3) 2_664 .
N1 Zn1 Br2 113.5(3) . .
N4 Zn1 Br1 108.3(3) 2_664 .
N1 Zn1 Br1 105.9(3) . .
Br2 Zn1 Br1 115.06(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Zn1 2.3618(19) .
Br2 Zn1 2.3424(19) .
C1 C6 1.392(16) .
C1 C2 1.395(16) .
C1 N3 1.432(13) .
C2 C3 1.375(15) .
C2 H2 0.9500 .
C3 C4 1.394(15) .
C3 N6 1.431(14) .
C4 C5 1.373(16) .
C4 H4 0.9500 .
C5 C6 1.379(16) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 N2 1.344(15) .
C7 N3 1.372(15) .
C7 H7 0.9500 .
C8 N1 1.317(14) .
C8 N3 1.338(14) .
C8 H8 0.9500 .
C9 N5 1.321(15) .
C9 N6 1.373(15) .
C9 H9 0.9500 .
C10 N4 1.317(14) .
C10 N6 1.364(14) .
C10 H10 0.9500 .
N1 N2 1.373(13) .
N1 Zn1 2.024(9) .
N4 N5 1.380(13) .
N4 Zn1 2.004(10) 2_665
O1 H1A 0.8501 .
O1 H1B 0.8499 .
Zn1 N4 2.004(10) 2_664
