#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:29:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180013 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/07/7030780.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_7030780
loop_
_publ_author_name
'Hu, Tong-Liang'
'Zou, Ruo-Qiang'
'Li, Jian-Rong'
'Bu, Xian-He'
_publ_section_title
;
 d(10) Metal complexes assembled from isomeric benzenedicarboxylates and
 3-(2-pyridyl)pyrazole showing 1D chain structures: syntheses, structures
 and luminescent properties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1302
_journal_page_last               1311
_journal_paper_doi               10.1039/b716398c
_journal_year                    2008
_chemical_formula_sum            'C16 H19 N3 O8 Zn'
_chemical_formula_weight         446.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.572(3)
_cell_angle_beta                 92.805(3)
_cell_angle_gamma                110.518(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4891(16)
_cell_length_b                   10.087(2)
_cell_length_c                   13.503(3)
_cell_measurement_reflns_used    2539
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.005
_cell_measurement_theta_min      2.321
_cell_volume                     903.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD area-detecter'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4355
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7559
_exptl_absorpt_correction_T_min  0.3630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plan
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0389
_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)+(0.0654P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                2741
_reflns_number_total             3099
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b716398c.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030780
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.60479(4) 0.60556(3) 0.71526(2) 0.03243(15) Uani 1 1 d .
C1 C 1.0405(4) 0.7900(4) 0.8068(2) 0.0429(7) Uani 1 1 d .
H1 H 1.0576 0.7763 0.7373 0.051 Uiso 1 1 calc R
C2 C 1.1997(5) 0.8677(4) 0.8837(3) 0.0495(8) Uani 1 1 d .
H2 H 1.3219 0.9064 0.8666 0.059 Uiso 1 1 calc R
C3 C 1.1764(5) 0.8876(4) 0.9861(3) 0.0530(9) Uani 1 1 d .
H3 H 1.2828 0.9387 1.0396 0.064 Uiso 1 1 calc R
C4 C 0.9944(5) 0.8311(4) 1.0086(2) 0.0479(8) Uani 1 1 d .
H4 H 0.9757 0.8437 1.0777 0.058 Uiso 1 1 calc R
C5 C 0.8391(4) 0.7555(3) 0.9282(2) 0.0341(6) Uani 1 1 d .
C6 C 0.6398(4) 0.6964(3) 0.9465(2) 0.0369(7) Uani 1 1 d .
C7 C 0.5638(5) 0.7053(4) 1.0393(3) 0.0488(8) Uani 1 1 d .
H7 H 0.6306 0.7535 1.1075 0.059 Uiso 1 1 calc R
C8 C 0.3690(5) 0.6273(4) 1.0075(3) 0.0519(9) Uani 1 1 d .
H8 H 0.2765 0.6117 1.0510 0.062 Uiso 1 1 calc R
C9 C 0.4911(5) 0.3177(3) 0.6605(3) 0.0450(8) Uani 1 1 d .
C10 C 0.4107(4) 0.1494(3) 0.6248(2) 0.0330(6) Uani 1 1 d .
C11 C 0.2646(4) 0.0685(3) 0.5393(2) 0.0377(7) Uani 1 1 d .
H14 H 0.2139 0.1180 0.5044 0.045 Uiso 1 1 calc R
C12 C 0.1938(4) -0.0863(3) 0.5057(2) 0.0394(7) Uani 1 1 d .
H13 H 0.0941 -0.1405 0.4488 0.047 Uiso 1 1 calc R
C13 C 0.2702(4) -0.1609(3) 0.5560(2) 0.0331(6) Uani 1 1 d .
H12 H 0.2221 -0.2649 0.5328 0.040 Uiso 1 1 calc R
C14 C 0.4187(4) -0.0805(3) 0.6411(2) 0.0290(6) Uani 1 1 d .
C15 C 0.4861(4) 0.0746(3) 0.6755(2) 0.0315(6) Uani 1 1 d .
H16 H 0.5835 0.1291 0.7335 0.038 Uiso 1 1 calc R
C16 C 0.5151(4) -0.1586(3) 0.6917(2) 0.0321(6) Uani 1 1 d .
N1 N 0.8614(3) 0.7329(3) 0.82714(18) 0.0326(5) Uani 1 1 d .
N2 N 0.4998(3) 0.6197(3) 0.86319(19) 0.0368(6) Uani 1 1 d .
N3 N 0.3355(4) 0.5775(3) 0.9029(2) 0.0449(6) Uani 1 1 d .
H3A H 0.2228 0.5249 0.8655 0.054 Uiso 1 1 calc R
O1 O 0.6435(4) 0.3898(2) 0.7247(2) 0.0584(7) Uani 1 1 d .
O1W O 0.7656(4) 0.6192(3) 0.58991(19) 0.0492(6) Uani 1 1 d .
H1WA H 0.8495 0.5858 0.5952 0.074 Uiso 1 1 calc R
H1WB H 0.725(5) 0.607(4) 0.536(3) 0.050(12) Uiso 1 1 d .
O2 O 0.4022(4) 0.3837(3) 0.6240(2) 0.0562(6) Uani 1 1 d .
O2W O 0.0493(4) 0.5027(3) 0.6109(2) 0.0521(6) Uani 1 1 d .
H2WB H 0.038(5) 0.446(5) 0.657(3) 0.066(11) Uiso 1 1 d .
H2WA H 0.167(7) 0.563(6) 0.626(4) 0.091(16) Uiso 1 1 d .
O3 O 0.4444(3) -0.3009(2) 0.65893(16) 0.0367(5) Uani 1 1 d .
O3W O 1.0088(5) 0.0958(4) 0.7361(2) 0.0625(7) Uani 1 1 d .
H3WA H 0.905(8) 0.022(6) 0.737(4) 0.097(18) Uiso 1 1 d .
H3WB H 1.080(7) 0.067(6) 0.701(4) 0.092(18) Uiso 1 1 d .
O4 O 0.6580(3) -0.0836(2) 0.76021(18) 0.0508(6) Uani 1 1 d .
O4W O 0.9859(5) 0.3743(4) 0.7802(3) 0.0766(10) Uani 1 1 d .
H4WA H 0.883(5) 0.377(4) 0.773(3) 0.049(11) Uiso 1 1 d .
H4WB H 0.990(7) 0.293(6) 0.764(4) 0.10(2) Uiso 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'
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
O3 Zn1 N1 122.81(9) 1_565 .
O3 Zn1 O1W 89.17(9) 1_565 .
N1 Zn1 O1W 90.88(10) . .
O3 Zn1 O2 91.01(8) 1_565 .
N1 Zn1 O2 146.14(9) . .
O1W Zn1 O2 91.46(10) . .
O3 Zn1 N2 97.12(8) 1_565 .
N1 Zn1 N2 77.14(9) . .
O1W Zn1 N2 168.01(10) . .
O2 Zn1 N2 98.59(9) . .
O3 Zn1 O1 148.77(9) 1_565 .
N1 Zn1 O1 88.29(9) . .
O1W Zn1 O1 93.48(9) . .
O2 Zn1 O1 57.85(9) . .
N2 Zn1 O1 86.44(9) . .
N1 C1 C2 122.9(3) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 119.1(3) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C4 C3 C2 119.0(3) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 119.6(3) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 121.8(3) . .
N1 C5 C6 115.7(2) . .
C4 C5 C6 122.6(3) . .
N2 C6 C7 111.0(3) . .
N2 C6 C5 118.0(2) . .
C7 C6 C5 131.0(3) . .
C8 C7 C6 104.6(3) . .
C8 C7 H7 127.7 . .
C6 C7 H7 127.7 . .
N3 C8 C7 107.7(3) . .
N3 C8 H8 126.1 . .
C7 C8 H8 126.1 . .
O1 C9 O2 120.9(3) . .
O1 C9 C10 120.0(3) . .
O2 C9 C10 119.1(3) . .
C11 C10 C15 119.5(2) . .
C11 C10 C9 120.2(3) . .
C15 C10 C9 120.3(3) . .
C10 C11 C12 119.9(3) . .
C10 C11 H14 120.0 . .
C12 C11 H14 120.0 . .
C13 C12 C11 120.5(3) . .
C13 C12 H13 119.7 . .
C11 C12 H13 119.7 . .
C12 C13 C14 119.9(2) . .
C12 C13 H12 120.0 . .
C14 C13 H12 120.0 . .
C13 C14 C15 119.1(2) . .
C13 C14 C16 120.9(2) . .
C15 C14 C16 119.9(2) . .
C10 C15 C14 121.0(3) . .
C10 C15 H16 119.5 . .
C14 C15 H16 119.5 . .
O4 C16 O3 123.5(3) . .
O4 C16 C14 119.2(2) . .
O3 C16 C14 117.2(2) . .
C1 N1 C5 117.8(3) . .
C1 N1 Zn1 126.5(2) . .
C5 N1 Zn1 115.71(19) . .
C6 N2 N3 105.1(2) . .
C6 N2 Zn1 113.36(19) . .
N3 N2 Zn1 141.6(2) . .
C8 N3 N2 111.6(3) . .
C8 N3 H3A 124.2 . .
N2 N3 H3A 124.2 . .
C9 O1 Zn1 87.05(19) . .
Zn1 O1W H1WA 109.5 . .
Zn1 O1W H1WB 125(3) . .
H1WA O1W H1WB 115.2 . .
C9 O2 Zn1 94.1(2) . .
H2WB O2W H2WA 105(3) . .
C16 O3 Zn1 114.26(17) . 1_545
H3WA O3W H3WB 111(5) . .
H4WA O4W H4WB 116(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.0067(18) 1_565
Zn1 N1 2.122(2) .
Zn1 O1W 2.133(2) .
Zn1 O2 2.166(3) .
Zn1 N2 2.168(2) .
Zn1 O1 2.331(2) .
C1 N1 1.338(4) .
C1 C2 1.369(4) .
C1 H1 0.9300 .
C2 C3 1.368(5) .
C2 H2 0.9300 .
C3 C4 1.367(5) .
C3 H3 0.9300 .
C4 C5 1.377(4) .
C4 H4 0.9300 .
C5 N1 1.346(4) .
C5 C6 1.463(4) .
C6 N2 1.335(4) .
C6 C7 1.394(4) .
C7 C8 1.369(5) .
C7 H7 0.9300 .
C8 N3 1.335(4) .
C8 H8 0.9300 .
C9 O1 1.243(4) .
C9 O2 1.262(4) .
C9 C10 1.505(4) .
C10 C11 1.382(4) .
C10 C15 1.382(4) .
C11 C12 1.384(4) .
C11 H14 0.9300 .
C12 C13 1.383(4) .
C12 H13 0.9300 .
C13 C14 1.387(4) .
C13 H12 0.9300 .
C14 C15 1.389(4) .
C14 C16 1.506(4) .
C15 H16 0.9300 .
C16 O4 1.228(3) .
C16 O3 1.271(3) .
N2 N3 1.346(3) .
N3 H3A 0.8600 .
O1W H1WA 0.8200 .
O1W H1WB 0.73(3) .
O2W H2WB 0.95(4) .
O2W H2WA 0.85(5) .
O3 Zn1 2.0067(18) 1_545
O3W H3WA 0.87(5) .
O3W H3WB 0.81(5) .
O4W H4WA 0.78(4) .
O4W H4WB 0.80(5) .
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
N1 C1 C2 C3 0.5(5) . .
C1 C2 C3 C4 -1.0(5) . .
C2 C3 C4 C5 0.1(5) . .
C3 C4 C5 N1 1.3(5) . .
C3 C4 C5 C6 -177.9(3) . .
N1 C5 C6 N2 3.3(4) . .
C4 C5 C6 N2 -177.4(3) . .
N1 C5 C6 C7 -176.7(3) . .
C4 C5 C6 C7 2.5(5) . .
N2 C6 C7 C8 0.9(3) . .
C5 C6 C7 C8 -179.1(3) . .
C6 C7 C8 N3 -0.3(4) . .
O1 C9 C10 C11 -167.2(3) . .
O2 C9 C10 C11 12.4(4) . .
O1 C9 C10 C15 10.9(4) . .
O2 C9 C10 C15 -169.4(3) . .
C15 C10 C11 C12 0.6(4) . .
C9 C10 C11 C12 178.8(3) . .
C10 C11 C12 C13 -1.0(4) . .
C11 C12 C13 C14 0.1(4) . .
C12 C13 C14 C15 1.1(4) . .
C12 C13 C14 C16 -175.0(2) . .
C11 C10 C15 C14 0.7(4) . .
C9 C10 C15 C14 -177.5(2) . .
C13 C14 C15 C10 -1.5(4) . .
C16 C14 C15 C10 174.7(2) . .
C13 C14 C16 O4 173.1(3) . .
C15 C14 C16 O4 -3.1(4) . .
C13 C14 C16 O3 -5.6(4) . .
C15 C14 C16 O3 178.3(2) . .
C2 C1 N1 C5 0.9(4) . .
C2 C1 N1 Zn1 -178.1(2) . .
C4 C5 N1 C1 -1.7(4) . .
C6 C5 N1 C1 177.5(2) . .
C4 C5 N1 Zn1 177.4(2) . .
C6 C5 N1 Zn1 -3.4(3) . .
O3 Zn1 N1 C1 -88.8(2) 1_565 .
O1W Zn1 N1 C1 0.8(2) . .
O2 Zn1 N1 C1 94.7(3) . .
N2 Zn1 N1 C1 -179.0(3) . .
O1 Zn1 N1 C1 94.2(2) . .
O3 Zn1 N1 C5 92.2(2) 1_565 .
O1W Zn1 N1 C5 -178.23(19) . .
O2 Zn1 N1 C5 -84.3(2) . .
N2 Zn1 N1 C5 1.97(18) . .
O1 Zn1 N1 C5 -84.77(19) . .
C7 C6 N2 N3 -1.1(3) . .
C5 C6 N2 N3 178.9(2) . .
C7 C6 N2 Zn1 178.5(2) . .
C5 C6 N2 Zn1 -1.6(3) . .
O3 Zn1 N2 C6 -122.26(19) 1_565 .
N1 Zn1 N2 C6 -0.15(18) . .
O1W Zn1 N2 C6 -1.1(5) . .
O2 Zn1 N2 C6 145.63(19) . .
O1 Zn1 N2 C6 88.9(2) . .
O3 Zn1 N2 N3 57.0(3) 1_565 .
N1 Zn1 N2 N3 179.2(3) . .
O1W Zn1 N2 N3 178.2(4) . .
O2 Zn1 N2 N3 -35.1(3) . .
O1 Zn1 N2 N3 -91.8(3) . .
C7 C8 N3 N2 -0.4(4) . .
C6 N2 N3 C8 0.9(3) . .
Zn1 N2 N3 C8 -178.4(2) . .
O2 C9 O1 Zn1 1.3(3) . .
C10 C9 O1 Zn1 -179.0(2) . .
O3 Zn1 O1 C9 3.8(3) 1_565 .
N1 Zn1 O1 C9 178.91(19) . .
O1W Zn1 O1 C9 -90.31(19) . .
O2 Zn1 O1 C9 -0.77(18) . .
N2 Zn1 O1 C9 101.70(19) . .
O1 C9 O2 Zn1 -1.4(3) . .
C10 C9 O2 Zn1 178.9(2) . .
O3 Zn1 O2 C9 -176.86(18) 1_565 .
N1 Zn1 O2 C9 0.2(3) . .
O1W Zn1 O2 C9 93.95(19) . .
N2 Zn1 O2 C9 -79.51(19) . .
O1 Zn1 O2 C9 0.76(17) . .
O4 C16 O3 Zn1 -7.3(4) . 1_545
C14 C16 O3 Zn1 171.30(17) . 1_545
