#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:08:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180530 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/99/7219963.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_7219963
loop_
_publ_author_name
'Bai, Shi-Qiang'
'Jiang, Lu'
'Sun, Bin'
'Young, David James'
'Hor, T. S. Andy'
_publ_section_title
;
 Five Cu(i) and Zn(ii) clusters and coordination polymers of
 2-pyridyl-1,2,3-triazoles: synthesis, structures and luminescence
 properties
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3305
_journal_paper_doi               10.1039/C4CE02282C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C20 H22 Cl2 N8 Zn'
_chemical_formula_weight         510.72
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-11-15 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.2560(10)
_cell_angle_beta                 94.3340(10)
_cell_angle_gamma                100.7420(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0863(3)
_cell_length_b                   9.2004(4)
_cell_length_c                   14.2638(6)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.30
_cell_volume                     1136.56(8)
_computing_cell_refinement       'Bruker DUO'
_computing_data_collection       'Bruker DUO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40402
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.889
_diffrn_reflns_theta_min         1.472
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0361P)²+0.2637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4689
_reflns_number_total             5417
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce02282c1.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7219959--7219963.cif.'
_cod_database_code               7219963
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.878
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.60946(2) 0.81130(2) 0.75145(2) 0.03069(6) Uani 1 1 d . .
Cl1 Cl 0.77739(5) 0.86866(5) 0.88382(3) 0.04464(11) Uani 1 1 d . .
Cl2 Cl 0.64987(5) 0.96536(5) 0.65089(3) 0.04360(11) Uani 1 1 d . .
N1 N 0.13904(17) 0.51429(18) 0.90931(12) 0.0474(4) Uani 1 1 d . .
N2 N 0.17053(14) 0.72897(15) 0.80013(11) 0.0378(3) Uani 1 1 d . .
N3 N 0.28952(14) 0.69450(15) 0.75948(10) 0.0360(3) Uani 1 1 d . .
N4 N 0.39946(14) 0.81559(14) 0.79160(10) 0.0322(3) Uani 1 1 d . .
N5 N 0.92336(19) 1.3661(2) 0.56032(14) 0.0581(4) Uani 1 1 d . .
N6 N 0.62924(15) 1.40498(15) 0.58123(10) 0.0354(3) Uani 1 1 d . .
N7 N 0.63757(15) 1.55342(15) 0.60080(10) 0.0366(3) Uani 1 1 d . .
N8 N 0.59791(14) 1.58815(14) 0.68841(10) 0.0325(3) Uani 1 1 d . .
C1 C 0.1406(2) 0.4002(2) 0.95354(15) 0.0525(5) Uani 1 1 d . .
H1A H 0.2088 0.4175 1.0087 0.063 Uiso 1 1 calc R U
C2 C 0.0480(2) 0.2595(2) 0.92262(15) 0.0522(5) Uani 1 1 d . .
H2A H 0.0521 0.1841 0.9565 0.063 Uiso 1 1 calc R U
C3 C -0.0499(2) 0.2328(2) 0.84134(17) 0.0592(5) Uani 1 1 d . .
H3A H -0.1133 0.1380 0.8178 0.071 Uiso 1 1 calc R U
C4 C -0.0541(2) 0.3475(2) 0.79426(16) 0.0520(5) Uani 1 1 d . .
H4A H -0.1203 0.3315 0.7383 0.062 Uiso 1 1 calc R U
C5 C 0.04068(17) 0.48668(19) 0.83086(13) 0.0379(4) Uani 1 1 d . .
C6 C 0.02920(18) 0.6155(2) 0.78228(15) 0.0450(4) Uani 1 1 d . .
H6A H 0.0034 0.5750 0.7132 0.054 Uiso 1 1 calc R U
H6B H -0.0511 0.6640 0.8061 0.054 Uiso 1 1 calc R U
C7 C 0.20134(19) 0.86925(18) 0.85718(14) 0.0418(4) Uani 1 1 d . .
H7A H 0.1356 0.9176 0.8930 0.050 Uiso 1 1 calc R U
C8 C 0.34967(18) 0.92672(17) 0.85176(12) 0.0340(3) Uani 1 1 d . .
C9 C 0.4455(2) 1.07976(17) 0.89393(12) 0.0387(4) Uani 1 1 d . .
H9A H 0.5502 1.0710 0.9019 0.046 Uiso 1 1 calc R U
H9B H 0.4178 1.1187 0.9574 0.046 Uiso 1 1 calc R U
C10 C 0.42939(19) 1.19231(17) 0.83080(13) 0.0386(4) Uani 1 1 d . .
H10A H 0.4499 1.1504 0.7659 0.046 Uiso 1 1 calc R U
H10B H 0.3266 1.2077 0.8269 0.046 Uiso 1 1 calc R U
C11 C 0.5372(2) 1.34402(18) 0.87155(13) 0.0408(4) Uani 1 1 d . .
H11A H 0.6396 1.3296 0.8661 0.049 Uiso 1 1 calc R U
H11B H 0.5278 1.3759 0.9398 0.049 Uiso 1 1 calc R U
C12 C 0.5130(2) 1.47129(19) 0.82296(13) 0.0447(4) Uani 1 1 d . .
H12A H 0.4063 1.4727 0.8176 0.054 Uiso 1 1 calc R U
H12B H 0.5657 1.5672 0.8649 0.054 Uiso 1 1 calc R U
C13 C 0.56386(17) 1.46224(17) 0.72461(12) 0.0337(3) Uani 1 1 d . .
C14 C 0.58504(19) 1.34369(18) 0.65432(13) 0.0388(4) Uani 1 1 d . .
H14A H 0.5716 1.2419 0.6568 0.047 Uiso 1 1 calc R U
C15 C 0.6645(2) 1.3282(2) 0.48749(13) 0.0468(4) Uani 1 1 d . .
H15A H 0.6629 1.3949 0.4433 0.056 Uiso 1 1 calc R U
H15B H 0.5867 1.2376 0.4616 0.056 Uiso 1 1 calc R U
C16 C 0.8161(2) 1.2834(2) 0.49241(13) 0.0457(4) Uani 1 1 d . .
C17 C 0.8392(3) 1.1632(3) 0.42216(17) 0.0697(7) Uani 1 1 d . .
H17A H 0.7608 1.1047 0.3761 0.084 Uiso 1 1 calc R U
C18 C 0.9840(4) 1.1330(3) 0.4229(2) 0.0866(9) Uani 1 1 d . .
H18A H 1.0047 1.0548 0.3760 0.104 Uiso 1 1 calc R U
C19 C 1.0950(3) 1.2189(4) 0.4930(2) 0.0849(9) Uani 1 1 d . .
H19A H 1.1923 1.2006 0.4950 0.102 Uiso 1 1 calc R U
C20 C 1.0602(3) 1.3316(3) 0.5597(2) 0.0758(7) Uani 1 1 d . .
H20A H 1.1359 1.3886 0.6081 0.091 Uiso 1 1 calc R U
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'
Cl Cl 0.1484 0.1585 '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
N4 Zn1 N8 103.83(5) . 1_545
N4 Zn1 Cl2 107.29(4) . .
N8 Zn1 Cl2 113.82(4) 1_545 .
N4 Zn1 Cl1 109.28(4) . .
N8 Zn1 Cl1 106.61(4) 1_545 .
Cl2 Zn1 Cl1 115.360(18) . .
C5 N1 C1 116.76(16) . .
N3 N2 C7 111.97(13) . .
N3 N2 C6 119.60(14) . .
C7 N2 C6 128.39(14) . .
N4 N3 N2 105.59(12) . .
N3 N4 C8 110.61(12) . .
N3 N4 Zn1 119.51(9) . .
C8 N4 Zn1 129.85(11) . .
C16 N5 C20 117.7(2) . .
N7 N6 C14 112.10(13) . .
N7 N6 C15 119.65(14) . .
C14 N6 C15 128.25(14) . .
N8 N7 N6 105.48(12) . .
N7 N8 C13 111.04(12) . .
N7 N8 Zn1 118.53(10) . 1_565
C13 N8 Zn1 130.29(11) . 1_565
N1 C1 C2 124.01(19) . .
C3 C2 C1 118.28(19) . .
C2 C3 C4 119.11(18) . .
C3 C4 C5 119.13(18) . .
N1 C5 C4 122.69(17) . .
N1 C5 C6 118.28(15) . .
C4 C5 C6 119.00(16) . .
N2 C6 C5 111.85(14) . .
N2 C7 C8 105.65(14) . .
N4 C8 C7 106.18(14) . .
N4 C8 C9 122.75(14) . .
C7 C8 C9 130.96(14) . .
C8 C9 C10 112.31(15) . .
C11 C10 C9 111.21(15) . .
C10 C11 C12 115.13(16) . .
C13 C12 C11 116.14(14) . .
N8 C13 C14 105.80(14) . .
N8 C13 C12 121.39(13) . .
C14 C13 C12 132.80(14) . .
N6 C14 C13 105.59(14) . .
N6 C15 C16 113.36(15) . .
N5 C16 C17 122.8(2) . .
N5 C16 C15 118.34(16) . .
C17 C16 C15 118.7(2) . .
C16 C17 C18 117.7(3) . .
C19 C18 C17 119.4(2) . .
C20 C19 C18 118.4(2) . .
N5 C20 C19 124.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.0382(12) .
Zn1 N8 2.0387(12) 1_545
Zn1 Cl2 2.2248(4) .
Zn1 Cl1 2.2390(5) .
N1 C5 1.326(2) .
N1 C1 1.336(3) .
N2 N3 1.3230(18) .
N2 C7 1.338(2) .
N2 C6 1.463(2) .
N3 N4 1.3222(18) .
N4 C8 1.3583(19) .
N5 C16 1.317(3) .
N5 C20 1.340(3) .
N6 N7 1.3210(18) .
N6 C14 1.340(2) .
N6 C15 1.462(2) .
N7 N8 1.3172(18) .
N8 C13 1.3597(19) .
N8 Zn1 2.0387(12) 1_565
C1 C2 1.369(3) .
C2 C3 1.355(3) .
C3 C4 1.371(3) .
C4 C5 1.375(2) .
C5 C6 1.510(2) .
C7 C8 1.367(2) .
C8 C9 1.486(2) .
C9 C10 1.529(2) .
C10 C11 1.518(2) .
C11 C12 1.522(2) .
C12 C13 1.500(2) .
C13 C14 1.369(2) .
C15 C16 1.510(3) .
C16 C17 1.385(3) .
C17 C18 1.395(4) .
C18 C19 1.363(4) .
C19 C20 1.353(4) .
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_4
C7 N2 N3 N4 0.23(19) . .
C6 N2 N3 N4 -177.67(14) . .
N2 N3 N4 C8 -0.51(18) . .
N2 N3 N4 Zn1 177.69(10) . .
C14 N6 N7 N8 0.02(18) . .
C15 N6 N7 N8 179.12(14) . .
N6 N7 N8 C13 -0.19(17) . .
N6 N7 N8 Zn1 175.76(9) . 1_565
C5 N1 C1 C2 0.0(3) . .
N1 C1 C2 C3 1.1(3) . .
C1 C2 C3 C4 -1.0(3) . .
C2 C3 C4 C5 -0.2(3) . .
C1 N1 C5 C4 -1.3(3) . .
C1 N1 C5 C6 176.46(17) . .
C3 C4 C5 N1 1.4(3) . .
C3 C4 C5 C6 -176.36(19) . .
N3 N2 C6 C5 70.1(2) . .
C7 N2 C6 C5 -107.4(2) . .
N1 C5 C6 N2 26.7(2) . .
C4 C5 C6 N2 -155.49(17) . .
N3 N2 C7 C8 0.1(2) . .
C6 N2 C7 C8 177.80(17) . .
N3 N4 C8 C7 0.59(19) . .
Zn1 N4 C8 C7 -177.36(12) . .
N3 N4 C8 C9 -175.92(14) . .
Zn1 N4 C8 C9 6.1(2) . .
N2 C7 C8 N4 -0.43(19) . .
N2 C7 C8 C9 175.69(17) . .
N4 C8 C9 C10 90.95(19) . .
C7 C8 C9 C10 -84.6(2) . .
C8 C9 C10 C11 -175.65(13) . .
C9 C10 C11 C12 -170.86(14) . .
C10 C11 C12 C13 -74.3(2) . .
N7 N8 C13 C14 0.28(18) . .
Zn1 N8 C13 C14 -175.05(11) 1_565 .
N7 N8 C13 C12 -179.05(15) . .
Zn1 N8 C13 C12 5.6(2) 1_565 .
C11 C12 C13 N8 -156.78(15) . .
C11 C12 C13 C14 24.1(3) . .
N7 N6 C14 C13 0.14(19) . .
C15 N6 C14 C13 -178.85(16) . .
N8 C13 C14 N6 -0.25(18) . .
C12 C13 C14 N6 178.97(18) . .
N7 N6 C15 C16 105.19(18) . .
C14 N6 C15 C16 -75.9(2) . .
C20 N5 C16 C17 0.6(3) . .
C20 N5 C16 C15 -175.5(2) . .
N6 C15 C16 N5 -28.8(3) . .
N6 C15 C16 C17 154.98(19) . .
N5 C16 C17 C18 -1.9(3) . .
C15 C16 C17 C18 174.2(2) . .
C16 C17 C18 C19 1.6(4) . .
C17 C18 C19 C20 -0.1(4) . .
C16 N5 C20 C19 1.0(4) . .
C18 C19 C20 N5 -1.2(4) . .
