#------------------------------------------------------------------------------
#$Date: 2019-07-17 06:28:19 +0300 (Wed, 17 Jul 2019) $
#$Revision: 217100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233169.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_7233169
loop_
_publ_author_name
'Gusev, Alexey'
'Braga, Elena'
'Zamnius, Ekaterina'
'Kiskin, Mikhail'
'Kryukova, Mariya'
'Baryshnikova, Alina'
'Minaev, Boris'
'Baryshnikov, Gleb'
'Ågren, Hans'
'Linert, Wolfgang'
_publ_section_title
;
 Structure and excitation-dependent emission of novel zinc complexes with
 pyridyltriazoles
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              22143
_journal_paper_doi               10.1039/C9RA02491C
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C26 H20 Cl4 N8 Zn2'
_chemical_formula_weight         717.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-05-07 deposited with the CCDC.    2019-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.287(11)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.859(3)
_cell_length_b                   7.160(2)
_cell_length_c                   11.567(4)
_cell_measurement_reflns_used    1982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.78
_cell_volume                     730.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6090
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         2.776
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.869
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0781P)²+3.1761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1304
_reflns_number_total             1595
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra02491c2.cif
_cod_data_source_block           znp
_cod_original_cell_volume        730.5(4)
_cod_database_code               7233169
_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   0.792
_shelx_estimated_absorpt_t_max   0.960
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.43350(9) 0.7500 0.75817(7) 0.0219(3) Uani 1 2 d S T P
N1 N 0.6585(6) 0.7500 0.8236(5) 0.0251(13) Uani 1 2 d S T P
N2 N 0.5319(6) 0.7500 0.6037(5) 0.0260(13) Uani 1 2 d S T P
N3 N 0.7576(8) 0.7500 0.5296(6) 0.069(3) Uani 1 2 d S T P
N4 N 0.6405(8) 0.7500 0.4443(6) 0.082(4) Uani 1 2 d S T P
H4B H 0.6523 0.7500 0.3696 0.098 Uiso 1 2 calc R U P
C1 C 0.7142(10) 0.7500 0.9348(7) 0.040(2) Uani 1 2 d S T P
H1A H 0.6456 0.7500 0.9933 0.048 Uiso 1 2 calc R U P
C2 C 0.8655(10) 0.7500 0.9674(8) 0.052(3) Uani 1 2 d S T P
H2A H 0.9010 0.7500 1.0475 0.062 Uiso 1 2 calc R U P
C3 C 0.9671(9) 0.7500 0.8849(7) 0.0387(19) Uani 1 2 d S T P
H3A H 1.0731 0.7500 0.9071 0.046 Uiso 1 2 calc R U P
C4 C 0.9133(8) 0.7500 0.7694(6) 0.0277(16) Uani 1 2 d S T P
H4A H 0.9810 0.7500 0.7104 0.033 Uiso 1 2 calc R U P
C5 C 0.7606(8) 0.7500 0.7421(6) 0.0247(15) Uani 1 2 d S T P
C6 C 0.6860(8) 0.7500 0.6233(6) 0.0349(19) Uani 1 2 d S T P
C7 C 0.5059(9) 0.7500 0.4875(7) 0.046(2) Uani 1 2 d S T P
C8 C 0.3588(9) 0.7500 0.4183(7) 0.043(2) Uani 1 2 d S T P
C9 C 0.3474(9) 0.7500 0.2981(6) 0.0270(15) Uani 1 2 d S T P
H9A H 0.4376 0.7500 0.2596 0.032 Uiso 1 2 calc R U P
C10 C 0.2107(9) 0.7500 0.2333(7) 0.0325(17) Uani 1 2 d S T P
H10A H 0.2060 0.7500 0.1509 0.039 Uiso 1 2 calc R U P
C11 C 0.0783(8) 0.7500 0.2894(7) 0.043(2) Uani 1 2 d S T P
H11A H -0.0179 0.7500 0.2457 0.052 Uiso 1 2 calc R U P
C12 C 0.0878(11) 0.7500 0.4074(9) 0.095(6) Uani 1 2 d S T P
H12A H -0.0026 0.7500 0.4457 0.115 Uiso 1 2 calc R U P
C13 C 0.2276(11) 0.7500 0.4732(9) 0.100(6) Uani 1 2 d S T P
H13A H 0.2323 0.7500 0.5555 0.120 Uiso 1 2 calc R U P
Cl1 Cl 0.30579(14) 0.49522(17) 0.79372(11) 0.0311(3) 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'
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_3
N2 Zn1 N1 81.2(2) .
N2 Zn1 Cl1 115.30(8) .
N1 Zn1 Cl1 115.22(8) .
N2 Zn1 Cl1 115.30(7) 4_575
N1 Zn1 Cl1 115.22(8) 4_575
Cl1 Zn1 Cl1 111.64(8) 4_575
C1 N1 C5 117.1(6) .
C1 N1 Zn1 127.7(5) .
C5 N1 Zn1 115.2(5) .
C6 N2 C7 104.0(6) .
C6 N2 Zn1 110.7(4) .
C7 N2 Zn1 145.2(5) .
C6 N3 N4 101.8(7) .
C7 N4 N3 112.1(7) .
C7 N4 H4B 124.0 .
N3 N4 H4B 124.0 .
N1 C1 C2 122.3(7) .
N1 C1 H1A 118.8 .
C2 C1 H1A 118.8 .
C3 C2 C1 120.1(8) .
C3 C2 H2A 120.0 .
C1 C2 H2A 120.0 .
C4 C3 C2 119.0(8) .
C4 C3 H3A 120.5 .
C2 C3 H3A 120.5 .
C3 C4 C5 118.3(7) .
C3 C4 H4A 120.9 .
C5 C4 H4A 120.9 .
N1 C5 C4 123.2(6) .
N1 C5 C6 112.1(6) .
C4 C5 C6 124.7(6) .
N3 C6 N2 114.8(7) .
N3 C6 C5 124.4(7) .
N2 C6 C5 120.8(6) .
N4 C7 N2 107.3(7) .
N4 C7 C8 125.2(8) .
N2 C7 C8 127.5(7) .
C13 C8 C9 118.5(8) .
C13 C8 C7 119.7(8) .
C9 C8 C7 121.8(7) .
C10 C9 C8 122.1(7) .
C10 C9 H9A 119.0 .
C8 C9 H9A 119.0 .
C9 C10 C11 119.1(7) .
C9 C10 H10A 120.4 .
C11 C10 H10A 120.4 .
C12 C11 C10 119.4(7) .
C12 C11 H11A 120.3 .
C10 C11 H11A 120.3 .
C11 C12 C13 121.2(9) .
C11 C12 H12A 119.4 .
C13 C12 H12A 119.4 .
C8 C13 C12 119.7(9) .
C8 C13 H13A 120.2 .
C12 C13 H13A 120.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.059(6) .
Zn1 N1 2.066(6) .
Zn1 Cl1 2.2049(14) .
Zn1 Cl1 2.2049(14) 4_575
N1 C1 1.335(10) .
N1 C5 1.365(9) .
N2 C6 1.363(9) .
N2 C7 1.343(10) .
N3 C6 1.304(10) .
N3 N4 1.365(10) .
N4 C7 1.334(10) .
N4 H4B 0.8800 .
C1 C2 1.359(12) .
C1 H1A 0.9500 .
C2 C3 1.371(12) .
C2 H2A 0.9500 .
C3 C4 1.376(11) .
C3 H3A 0.9500 .
C4 C5 1.361(10) .
C4 H4A 0.9500 .
C5 C6 1.469(10) .
C7 C8 1.465(11) .
C8 C13 1.374(13) .
C8 C9 1.384(11) .
C9 C10 1.364(10) .
C9 H9A 0.9500 .
C10 C11 1.392(11) .
C10 H10A 0.9500 .
C11 C12 1.360(13) .
C11 H11A 0.9500 .
C12 C13 1.392(13) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
