#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:19:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179476 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/73/4337321.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_4337321
loop_
_publ_author_name
'Liu, Juan'
'Zhang, Hua-Bin'
'Tan, Yan-Xi'
'Wang, Fei'
'Kang, Yao'
'Zhang, Jian'
_publ_section_title
;
 Structural Diversity and Photoluminescent Properties of Zinc
 Benzotriazole-5-carboxylate Coordination Polymers.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1500
_journal_page_last               1506
_journal_paper_doi               10.1021/ic402467g
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C10 H7 N5 O2 Zn, C3 H7 N O'
_chemical_formula_sum            'C13 H14 N6 O3 Zn'
_chemical_formula_weight         367.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   14.531(2)
_cell_length_b                   21.960(2)
_cell_length_c                   9.8361(14)
_cell_measurement_reflns_used    1108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0085
_cell_measurement_theta_min      2.3205
_cell_volume                     3138.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6056
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.7417
_exptl_absorpt_correction_T_min  0.7417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0785P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                1672
_reflns_number_total             2492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402467g_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4337321
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Zn1 Zn 0.14161(4) 0.36740(2) 0.08943(6) 0.0293(3) Uani 1 1 d .
N4 N 0.0938(3) 0.2832(2) 0.0915(5) 0.0412(12) Uani 1 1 d .
C5 C -0.1385(3) 0.5675(2) 0.1883(5) 0.0280(12) Uani 1 1 d .
N3 N -0.1721(3) 0.61221(19) 0.1068(4) 0.0314(10) Uani 1 1 d .
O2 O 0.0522(3) 0.43027(17) 0.1301(4) 0.0463(11) Uani 1 1 d .
N2 N -0.2377(3) 0.64157(18) 0.1742(5) 0.0327(11) Uani 1 1 d .
C9 C -0.1000(4) 0.4873(3) 0.3925(6) 0.0497(16) Uani 1 1 d .
H9A H -0.0850 0.4602 0.4615 0.060 Uiso 1 1 calc R
C10 C 0.0154(4) 0.4320(2) 0.2466(6) 0.0394(14) Uani 1 1 d .
N1 N -0.2467(3) 0.61733(18) 0.2985(5) 0.0342(11) Uani 1 1 d .
C12 C -0.0537(4) 0.4828(2) 0.2672(6) 0.0369(13) Uani 1 1 d .
C13 C -0.1843(4) 0.5705(2) 0.3109(6) 0.0338(13) Uani 1 1 d .
O1 O 0.0313(3) 0.3965(2) 0.3384(5) 0.0738(15) Uani 1 1 d .
C15 C -0.0712(3) 0.5222(2) 0.1643(6) 0.0323(13) Uani 1 1 d .
H15A H -0.0403 0.5196 0.0817 0.039 Uiso 1 1 calc R
C16 C -0.1656(4) 0.5299(3) 0.4162(6) 0.0454(16) Uani 1 1 d .
H16A H -0.1966 0.5320 0.4988 0.054 Uiso 1 1 calc R
N5 N 0.0642(6) 0.1917(2) 0.0239(8) 0.090(2) Uani 1 1 d .
H5A H 0.0675 0.1582 -0.0211 0.108 Uiso 1 1 calc R
C18 C 0.1162(5) 0.2399(3) 0.0055(9) 0.073(2) Uani 1 1 d .
H18A H 0.1624 0.2430 -0.0595 0.087 Uiso 1 1 calc R
C51 C 0.0271(6) 0.2593(4) 0.1662(10) 0.116(4) Uani 1 1 d .
H51A H -0.0014 0.2786 0.2391 0.139 Uiso 1 1 calc R
C50 C 0.0069(9) 0.2035(4) 0.1218(12) 0.138(5) Uani 1 1 d .
H50A H -0.0392 0.1781 0.1545 0.165 Uiso 1 1 calc R
N6 N -0.1943(15) 0.1256(7) 0.356(2) 0.256(7) Uiso 1 1 d .
C61 C -0.1782(11) 0.0826(9) 0.237(2) 0.294(10) Uiso 1 1 d .
H61A H -0.1251 0.0578 0.2555 0.441 Uiso 1 1 calc R
H61B H -0.1681 0.1058 0.1559 0.441 Uiso 1 1 calc R
H61C H -0.2311 0.0569 0.2256 0.441 Uiso 1 1 calc R
C60 C -0.134(2) 0.1393(14) 0.451(4) 0.49(3) Uiso 1 1 d .
H60A H -0.1600 0.1692 0.5111 0.737 Uiso 1 1 calc R
H60B H -0.0794 0.1554 0.4098 0.737 Uiso 1 1 calc R
H60C H -0.1191 0.1033 0.5017 0.737 Uiso 1 1 calc R
O3 O -0.285(3) 0.1760(13) 0.467(5) 0.61(2) Uiso 1 1 d .
C62 C -0.2871(19) 0.1643(11) 0.321(3) 0.318(12) Uiso 1 1 d .
H62A H -0.3232 0.1740 0.2457 0.381 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'
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'
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
O2 Zn1 N4 115.40(18) . .
O2 Zn1 N1 108.20(18) . 4_565
N4 Zn1 N1 116.02(18) . 4_565
O2 Zn1 N3 100.68(17) . 5_565
N4 Zn1 N3 107.04(19) . 5_565
N1 Zn1 N3 108.16(18) 4_565 5_565
C18 N4 C51 104.6(6) . .
C18 N4 Zn1 125.7(5) . .
C51 N4 Zn1 129.4(5) . .
N3 C5 C13 108.0(4) . .
N3 C5 C15 131.2(5) . .
C13 C5 C15 120.8(5) . .
N2 N3 C5 108.3(4) . .
N2 N3 Zn1 121.6(3) . 5_565
C5 N3 Zn1 130.0(3) . 5_565
C10 O2 Zn1 119.5(4) . .
N3 N2 N1 109.4(4) . .
C16 C9 C12 122.4(6) . .
C16 C9 H9A 118.8 . .
C12 C9 H9A 118.8 . .
O1 C10 O2 125.0(5) . .
O1 C10 C12 119.9(5) . .
O2 C10 C12 115.1(5) . .
N2 N1 C13 108.3(4) . .
N2 N1 Zn1 121.2(3) . 4_465
C13 N1 Zn1 127.9(4) . 4_465
C15 C12 C9 121.3(5) . .
C15 C12 C10 119.6(5) . .
C9 C12 C10 119.1(5) . .
N1 C13 C16 132.2(5) . .
N1 C13 C5 106.0(5) . .
C16 C13 C5 121.7(5) . .
C12 C15 C5 117.0(5) . .
C12 C15 H15A 121.5 . .
C5 C15 H15A 121.5 . .
C9 C16 C13 116.8(6) . .
C9 C16 H16A 121.6 . .
C13 C16 H16A 121.6 . .
C50 N5 C18 108.1(7) . .
C50 N5 H5A 126.0 . .
C18 N5 H5A 125.9 . .
N5 C18 N4 110.6(7) . .
N5 C18 H18A 124.7 . .
N4 C18 H18A 124.7 . .
N4 C51 C50 110.1(8) . .
N4 C51 H51A 124.9 . .
C50 C51 H51A 124.9 . .
N5 C50 C51 106.5(8) . .
N5 C50 H50A 126.7 . .
C51 C50 H50A 126.8 . .
C60 N6 C61 126(3) . .
C60 N6 C62 126(3) . .
C61 N6 C62 107(2) . .
N6 C61 H61A 109.5 . .
N6 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N6 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N6 C60 H60A 109.5 . .
N6 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N6 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O3 C62 N6 82(2) . .
O3 C62 H62A 138.9 . .
N6 C62 H62A 138.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.938(3) .
Zn1 N4 1.975(4) .
Zn1 N1 1.991(4) 4_565
Zn1 N3 2.030(4) 5_565
N4 C18 1.314(8) .
N4 C51 1.325(9) .
C5 N3 1.358(6) .
C5 C13 1.378(7) .
C5 C15 1.416(6) .
N3 N2 1.329(6) .
N3 Zn1 2.030(4) 5_565
O2 C10 1.265(7) .
N2 N1 1.339(6) .
C9 C16 1.356(8) .
C9 C12 1.407(8) .
C9 H9A 0.9300 .
C10 O1 1.216(7) .
C10 C12 1.514(7) .
N1 C13 1.376(6) .
N1 Zn1 1.991(4) 4_465
C12 C15 1.355(7) .
C13 C16 1.393(8) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
N5 C50 1.300(11) .
N5 C18 1.312(9) .
N5 H5A 0.8600 .
C18 H18A 0.9300 .
C51 C50 1.334(10) .
C51 H51A 0.9300 .
C50 H50A 0.9300 .
N6 C60 1.32(4) .
N6 C61 1.52(2) .
N6 C62 1.63(3) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
O3 C62 1.46(4) .
C62 H62A 0.9300 .
