#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:08:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180530 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/99/7219962.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_7219962
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            'C11 H14 Cl2 N4 Zn'
_chemical_formula_weight         338.53
_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
;
2015-01-07 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.2260(11)
_cell_angle_beta                 101.3998(12)
_cell_angle_gamma                111.3897(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1708(4)
_cell_length_b                   8.4435(4)
_cell_length_c                   12.2732(6)
_cell_measurement_reflns_used    9293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.60
_cell_volume                     674.70(6)
_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      100(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  0.0264
_diffrn_reflns_av_unetI/netI     0.0141
_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       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24861
_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         28.303
_diffrn_reflns_theta_min         1.702
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.056
_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     163
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0181
_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)+(0.0148P)²+0.5309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3291
_reflns_number_total             3368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce02282c1.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7219959--7219963.cif.'
_cod_database_code               7219962
#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   0.473
_shelx_estimated_absorpt_t_max   0.844
_shelxl_version_number           2014-3
#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 0.53510(2) -0.19730(2) 0.76510(2) 0.00988(4) Uani 1 1 d . .
Cl1 Cl 0.37329(5) -0.16349(4) 0.59852(3) 0.02054(7) Uani 1 1 d . .
Cl2 Cl 0.34901(5) -0.24487(4) 0.89548(3) 0.01570(7) Uani 1 1 d . .
N1 N 0.80904(16) 0.01351(13) 0.82312(9) 0.00987(19) Uani 1 1 d . .
N2 N 0.66149(16) 0.37213(13) 0.75588(9) 0.0123(2) Uani 1 1 d . .
N3 N 0.59909(16) 0.48223(13) 0.80194(9) 0.0118(2) Uani 1 1 d . .
N4 N 0.64863(16) 0.61742(13) 0.74500(9) 0.01092(19) Uani 1 1 d . .
C1 C 0.98137(19) -0.01793(16) 0.85844(10) 0.0115(2) Uani 1 1 d . .
H1A H 0.9744 -0.1319 0.8475 0.014 Uiso 1 1 calc R U
C2 C 1.16729(19) 0.10722(17) 0.90970(10) 0.0136(2) Uani 1 1 d . .
H2A H 1.2850 0.0796 0.9340 0.016 Uiso 1 1 calc R U
C3 C 1.1792(2) 0.27408(17) 0.92513(11) 0.0151(2) Uani 1 1 d . .
H3A H 1.3051 0.3629 0.9604 0.018 Uiso 1 1 calc R U
C4 C 1.0040(2) 0.30881(16) 0.88808(11) 0.0147(2) Uani 1 1 d . .
H4A H 1.0086 0.4223 0.8972 0.018 Uiso 1 1 calc R U
C5 C 0.82165(19) 0.17625(15) 0.83748(10) 0.0110(2) Uani 1 1 d . .
C6 C 0.6250(2) 0.20590(15) 0.79903(12) 0.0152(2) Uani 1 1 d . .
H6A H 0.5314 0.1145 0.7398 0.018 Uiso 1 1 calc R U
H6B H 0.5568 0.1994 0.8624 0.018 Uiso 1 1 calc R U
C7 C 0.7505(2) 0.43369(16) 0.67028(11) 0.0151(2) Uani 1 1 d . .
H7A H 0.8055 0.3782 0.6245 0.018 Uiso 1 1 calc R U
C8 C 0.74406(19) 0.59387(16) 0.66380(11) 0.0127(2) Uani 1 1 d . .
C9 C 0.8225(2) 0.72704(16) 0.58818(11) 0.0165(3) Uani 1 1 d . .
H9A H 0.9675 0.7992 0.6220 0.020 Uiso 1 1 calc R U
H9B H 0.7424 0.8015 0.5818 0.020 Uiso 1 1 calc R U
C10 C 0.8095(2) 0.65229(18) 0.47196(11) 0.0183(3) Uani 1 1 d . .
H10A H 0.6658 0.5759 0.4391 0.022 Uiso 1 1 calc R U
H10B H 0.8956 0.5828 0.4775 0.022 Uiso 1 1 calc R U
C11 C 0.8807(2) 0.79111(19) 0.39548(12) 0.0217(3) Uani 1 1 d . .
H11A H 0.8701 0.7382 0.3215 0.032 Uiso 1 1 calc R U
H11B H 0.7941 0.8588 0.3887 0.032 Uiso 1 1 calc R U
H11C H 1.0238 0.8657 0.4270 0.032 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 N1 100.18(4) 1_545 .
N4 Zn1 Cl1 108.36(3) 1_545 .
N1 Zn1 Cl1 110.76(3) . .
N4 Zn1 Cl2 112.81(3) 1_545 .
N1 Zn1 Cl2 109.14(3) . .
Cl1 Zn1 Cl2 114.650(14) . .
C1 N1 C5 117.85(11) . .
C1 N1 Zn1 117.37(8) . .
C5 N1 Zn1 124.46(8) . .
N3 N2 C7 112.16(10) . .
N3 N2 C6 119.15(10) . .
C7 N2 C6 128.69(11) . .
N4 N3 N2 105.54(10) . .
N3 N4 C8 110.72(10) . .
N3 N4 Zn1 119.92(8) . 1_565
C8 N4 Zn1 128.24(8) . 1_565
N1 C1 C2 123.21(11) . .
C1 C2 C3 118.77(12) . .
C4 C3 C2 118.72(12) . .
C3 C4 C5 119.42(12) . .
N1 C5 C4 122.03(12) . .
N1 C5 C6 116.33(11) . .
C4 C5 C6 121.61(11) . .
N2 C6 C5 111.95(10) . .
N2 C7 C8 105.08(11) . .
N4 C8 C7 106.49(11) . .
N4 C8 C9 122.76(11) . .
C7 C8 C9 130.75(12) . .
C8 C9 C10 113.16(11) . .
C9 C10 C11 111.81(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.0403(10) 1_545
Zn1 N1 2.0920(10) .
Zn1 Cl1 2.2218(4) .
Zn1 Cl2 2.2324(3) .
N1 C1 1.3483(16) .
N1 C5 1.3491(15) .
N2 N3 1.3286(14) .
N2 C7 1.3518(17) .
N2 C6 1.4620(15) .
N3 N4 1.3244(14) .
N4 C8 1.3644(16) .
N4 Zn1 2.0403(10) 1_565
C1 C2 1.3792(18) .
C2 C3 1.3865(18) .
C3 C4 1.3856(19) .
C4 C5 1.3894(17) .
C5 C6 1.5079(17) .
C7 C8 1.3733(17) .
C8 C9 1.4939(17) .
C9 C10 1.5190(18) .
C10 C11 1.5217(19) .
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 0.02(14) . .
C6 N2 N3 N4 -178.78(11) . .
N2 N3 N4 C8 -0.62(14) . .
N2 N3 N4 Zn1 168.26(8) . 1_565
C5 N1 C1 C2 1.07(18) . .
Zn1 N1 C1 C2 -172.76(9) . .
N1 C1 C2 C3 -0.56(19) . .
C1 C2 C3 C4 -0.23(19) . .
C2 C3 C4 C5 0.46(19) . .
C1 N1 C5 C4 -0.81(18) . .
Zn1 N1 C5 C4 172.55(9) . .
C1 N1 C5 C6 -178.84(11) . .
Zn1 N1 C5 C6 -5.48(15) . .
C3 C4 C5 N1 0.06(19) . .
C3 C4 C5 C6 177.99(12) . .
N3 N2 C6 C5 -122.56(12) . .
C7 N2 C6 C5 58.86(18) . .
N1 C5 C6 N2 -146.36(11) . .
C4 C5 C6 N2 35.60(17) . .
N3 N2 C7 C8 0.57(15) . .
C6 N2 C7 C8 179.23(12) . .
N3 N4 C8 C7 0.98(15) . .
Zn1 N4 C8 C7 -166.74(9) 1_565 .
N3 N4 C8 C9 -178.34(12) . .
Zn1 N4 C8 C9 13.94(18) 1_565 .
N2 C7 C8 N4 -0.90(14) . .
N2 C7 C8 C9 178.34(13) . .
N4 C8 C9 C10 -147.24(13) . .
C7 C8 C9 C10 33.6(2) . .
C8 C9 C10 C11 177.20(12) . .
