#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/83/1518321.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_1518321
loop_
_publ_author_name
'Liu, Guang-Ning'
'Zhu, Wen-Juan'
'Chu, Ya-Nan'
'Li, Cuncheng'
_publ_section_title
;
 Three d10 metal coordination compounds based on pyrazole-3-carboxylic
 acid showing mixed-ligand characteristic: Syntheses, crystal structures,
 and photoluminescent properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              28
_journal_page_last               35
_journal_paper_doi               10.1016/j.ica.2014.10.024
_journal_volume                  425
_journal_year                    2015
_chemical_formula_moiety         'C28 H28 N8 O8 Zn2'
_chemical_formula_sum            'C28 H28 N8 O8 Zn2'
_chemical_formula_weight         735.36
_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                95.785(6)
_cell_angle_beta                 100.198(6)
_cell_angle_gamma                101.908(5)
_cell_formula_units_Z            1
_cell_length_a                   8.8834(6)
_cell_length_b                   9.2233(5)
_cell_length_c                   9.4907(8)
_cell_measurement_reflns_used    2891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3310
_cell_measurement_theta_min      2.9140
_cell_volume                     741.21(9)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7212
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                2489
_reflns_number_total             2758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            compounds_1-3.CIF
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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               1518321
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 0.27982(3) 0.38839(3) 0.47024(2) 0.02270(11) Uani 1 1 d .
O1 O 0.14269(19) 0.4540(2) 0.86816(17) 0.0418(4) Uani 1 1 d .
O2 O 0.12172(17) 0.40033(18) 0.63011(16) 0.0295(4) Uani 1 1 d .
O3 O 0.1779(2) 0.55557(19) 0.38318(19) 0.0314(4) Uani 1 1 d .
H3A H 0.196(3) 0.574(3) 0.308(3) 0.047 Uiso 1 1 d .
H3B H 0.097(3) 0.569(3) 0.390(3) 0.047 Uiso 1 1 d .
N11 N 0.5766(2) 0.6042(2) 0.68091(19) 0.0238(4) Uani 1 1 d .
N12 N 0.42427(19) 0.52851(19) 0.64742(18) 0.0222(4) Uani 1 1 d .
N21 N 0.1027(2) 0.2032(2) 0.3390(2) 0.0281(4) Uani 1 1 d .
N22 N 0.3328(2) 0.1885(2) 0.5546(2) 0.0281(4) Uani 1 1 d .
C11 C 0.6072(3) 0.6624(3) 0.8210(2) 0.0361(6) Uani 1 1 d .
H11B H 0.7039 0.7205 0.8712 0.043 Uiso 1 1 calc R
C12 C 0.4766(3) 0.6247(3) 0.8805(2) 0.0352(6) Uani 1 1 d .
H12A H 0.4667 0.6506 0.9752 0.042 Uiso 1 1 calc R
C13 C 0.3634(3) 0.5395(2) 0.7669(2) 0.0244(5) Uani 1 1 d .
C14 C 0.1972(3) 0.4600(3) 0.7559(2) 0.0272(5) Uani 1 1 d .
C21 C -0.0066(3) 0.2169(3) 0.2272(3) 0.0384(6) Uani 1 1 d .
H21B H -0.0144 0.3124 0.2084 0.046 Uiso 1 1 calc R
C22 C -0.1081(3) 0.0948(3) 0.1390(3) 0.0504(7) Uani 1 1 d .
H22A H -0.1826 0.1077 0.0620 0.060 Uiso 1 1 calc R
C23 C -0.0967(3) -0.0455(3) 0.1670(3) 0.0536(8) Uani 1 1 d .
H23A H -0.1636 -0.1296 0.1092 0.064 Uiso 1 1 calc R
C24 C 0.0141(3) -0.0611(3) 0.2811(3) 0.0458(7) Uani 1 1 d .
H24A H 0.0219 -0.1560 0.3018 0.055 Uiso 1 1 calc R
C25 C 0.1148(3) 0.0652(3) 0.3658(2) 0.0307(5) Uani 1 1 d .
C26 C 0.2410(3) 0.0576(2) 0.4887(3) 0.0299(5) Uani 1 1 d .
C27 C 0.2661(4) -0.0772(3) 0.5311(3) 0.0457(7) Uani 1 1 d .
H27A H 0.2012 -0.1677 0.4838 0.055 Uiso 1 1 calc R
C28 C 0.3876(4) -0.0748(3) 0.6435(3) 0.0539(8) Uani 1 1 d .
H28A H 0.4057 -0.1638 0.6733 0.065 Uiso 1 1 calc R
C29 C 0.4818(4) 0.0592(3) 0.7111(3) 0.0495(7) Uani 1 1 d .
H29A H 0.5650 0.0628 0.7873 0.059 Uiso 1 1 calc R
C210 C 0.4513(3) 0.1893(3) 0.6644(3) 0.0374(6) Uani 1 1 d .
H21A H 0.5152 0.2807 0.7107 0.045 Uiso 1 1 calc R
O1W O 0.1742(2) 0.6517(2) 1.1165(2) 0.0474(5) Uani 1 1 d D
H1WA H 0.183(4) 0.593(3) 1.046(2) 0.071 Uiso 1 1 d D
H2WA H 0.084(4) 0.637(4) 1.116(4) 0.071 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
N12 Zn1 N11 102.44(7) . 2_666
N12 Zn1 O3 95.56(7) . .
N11 Zn1 O3 90.94(7) 2_666 .
N12 Zn1 N21 161.42(7) . .
N11 Zn1 N21 92.81(7) 2_666 .
O3 Zn1 N21 94.72(7) . .
N12 Zn1 N22 92.33(7) . .
N11 Zn1 N22 96.69(7) 2_666 .
O3 Zn1 N22 167.60(7) . .
N21 Zn1 N22 75.22(7) . .
N12 Zn1 O2 76.38(6) . .
N11 Zn1 O2 175.00(6) 2_666 .
O3 Zn1 O2 84.36(6) . .
N21 Zn1 O2 89.30(6) . .
N22 Zn1 O2 88.23(6) . .
C14 O2 Zn1 112.49(13) . .
Zn1 O3 H3A 116(2) . .
Zn1 O3 H3B 126(2) . .
H3A O3 H3B 110(3) . .
C11 N11 N12 107.04(18) . .
C11 N11 Zn1 131.08(15) . 2_666
N12 N11 Zn1 121.86(13) . 2_666
C13 N12 N11 108.43(17) . .
C13 N12 Zn1 115.64(14) . .
N11 N12 Zn1 135.51(14) . .
C21 N21 C25 118.8(2) . .
C21 N21 Zn1 124.67(16) . .
C25 N21 Zn1 116.24(15) . .
C26 N22 C210 118.8(2) . .
C26 N22 Zn1 116.43(15) . .
C210 N22 Zn1 124.76(16) . .
N11 C11 C12 110.9(2) . .
N11 C11 H11B 124.5 . .
C12 C11 H11B 124.5 . .
C11 C12 C13 103.9(2) . .
C11 C12 H12A 128.1 . .
C13 C12 H12A 128.1 . .
N12 C13 C12 109.72(19) . .
N12 C13 C14 117.61(19) . .
C12 C13 C14 132.7(2) . .
O1 C14 O2 124.7(2) . .
O1 C14 C13 119.1(2) . .
O2 C14 C13 116.14(19) . .
N21 C21 C22 122.6(3) . .
N21 C21 H21B 118.7 . .
C22 C21 H21B 118.7 . .
C23 C22 C21 118.6(3) . .
C23 C22 H22A 120.7 . .
C21 C22 H22A 120.7 . .
C22 C23 C24 119.4(2) . .
C22 C23 H23A 120.3 . .
C24 C23 H23A 120.3 . .
C23 C24 C25 119.9(3) . .
C23 C24 H24A 120.1 . .
C25 C24 H24A 120.1 . .
N21 C25 C24 120.7(2) . .
N21 C25 C26 116.18(19) . .
C24 C25 C26 123.1(2) . .
N22 C26 C27 121.4(2) . .
N22 C26 C25 115.8(2) . .
C27 C26 C25 122.8(2) . .
C28 C27 C26 119.2(3) . .
C28 C27 H27A 120.4 . .
C26 C27 H27A 120.4 . .
C29 C28 C27 119.5(2) . .
C29 C28 H28A 120.3 . .
C27 C28 H28A 120.3 . .
C28 C29 C210 118.8(3) . .
C28 C29 H29A 120.6 . .
C210 C29 H29A 120.6 . .
N22 C210 C29 122.3(3) . .
N22 C210 H21A 118.8 . .
C29 C210 H21A 118.8 . .
H1WA O1W H2WA 106(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N12 2.0635(17) .
Zn1 N11 2.0787(18) 2_666
Zn1 O3 2.1092(17) .
Zn1 N21 2.1711(18) .
Zn1 N22 2.1871(18) .
Zn1 O2 2.2521(15) .
O1 C14 1.248(3) .
O2 C14 1.269(3) .
O3 H3A 0.79(3) .
O3 H3B 0.77(3) .
N11 C11 1.341(3) .
N11 N12 1.354(2) .
N11 Zn1 2.0787(18) 2_666
N12 C13 1.343(3) .
N21 C21 1.340(3) .
N21 C25 1.344(3) .
N22 C26 1.332(3) .
N22 C210 1.342(3) .
C11 C12 1.376(3) .
C11 H11B 0.9300 .
C12 C13 1.382(3) .
C12 H12A 0.9300 .
C13 C14 1.487(3) .
C21 C22 1.380(4) .
C21 H21B 0.9300 .
C22 C23 1.367(4) .
C22 H22A 0.9300 .
C23 C24 1.368(4) .
C23 H23A 0.9300 .
C24 C25 1.389(3) .
C24 H24A 0.9300 .
C25 C26 1.486(3) .
C26 C27 1.394(3) .
C27 C28 1.371(4) .
C27 H27A 0.9300 .
C28 C29 1.365(4) .
C28 H28A 0.9300 .
C29 C210 1.382(3) .
C29 H29A 0.9300 .
C210 H21A 0.9300 .
O1W H1WA 0.844(10) .
O1W H2WA 0.79(3) .
