#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211350.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_7211350
loop_
_publ_author_name
'Wang, Yu-Fang'
Zhuo-Li,
'Sun, Yan-Chun'
'Zhao, Jian-She'
'Wang, Li-Ya'
_publ_section_title
;
 Structural modulation and properties of four cadmium(ii) coordination
 architectures based on
 3-(pyridin-4-yl)-5-(pyrazin-2-yl)-1H-1,2,4-triazole and aromatic
 polycarboxylate ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              9980
_journal_paper_doi               10.1039/c3ce41356j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C15 H14 Cd N6 O5'
_chemical_formula_weight         470.72
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 108.6810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7765(14)
_cell_length_b                   10.2326(8)
_cell_length_c                   20.9614(17)
_cell_measurement_reflns_used    1843
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.42
_cell_volume                     3612.0(5)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9140
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0371
_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)+(0.0728P)²+3.9361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                2684
_reflns_number_total             3365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41356j.txt
_cod_data_source_block           xb6522_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7211350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
O5 O 0.4963(3) 0.9152(5) 0.1112(3) 0.0665(15) Uani 1 1 d .
H6W H 0.4755 0.9712 0.1283 0.100 Uiso 1 1 d R
H5W H 0.4556 0.8788 0.0753 0.100 Uiso 1 1 d R
C1 C 0.0916(3) 0.2850(6) -0.2005(3) 0.0400(14) Uani 1 1 d .
H1 H 0.0714 0.3195 -0.2437 0.048 Uiso 1 1 calc R
C2 C 0.1414(4) 0.1798(6) -0.1901(3) 0.0407(15) Uani 1 1 d .
H2 H 0.1534 0.1449 -0.2267 0.049 Uiso 1 1 calc R
C3 C 0.1526(3) 0.1794(5) -0.0793(3) 0.0271(11) Uani 1 1 d .
C4 C 0.1020(3) 0.2861(6) -0.0900(3) 0.0345(13) Uani 1 1 d .
H4 H 0.0894 0.3213 -0.0538 0.041 Uiso 1 1 calc R
C5 C 0.1873(3) 0.1179(5) -0.0131(3) 0.0256(11) Uani 1 1 d .
C6 C 0.2171(3) 0.0678(5) 0.0889(2) 0.0261(12) Uani 1 1 d .
C7 C 0.2263(3) 0.0652(5) 0.1610(3) 0.0283(12) Uani 1 1 d .
C8 C 0.1795(3) 0.1386(6) 0.1885(3) 0.0341(13) Uani 1 1 d .
H8 H 0.1382 0.1890 0.1611 0.041 Uiso 1 1 calc R
C9 C 0.1947(4) 0.1365(6) 0.2574(3) 0.0379(14) Uani 1 1 d .
H9 H 0.1620 0.1852 0.2752 0.046 Uiso 1 1 calc R
C10 C 0.2983(4) -0.0036(6) 0.2728(3) 0.0366(14) Uani 1 1 d .
H10 H 0.3391 -0.0534 0.3013 0.044 Uiso 1 1 calc R
C11 C 0.2867(4) -0.0077(6) 0.2049(3) 0.0379(14) Uani 1 1 d .
H11 H 0.3193 -0.0594 0.1884 0.045 Uiso 1 1 calc R
C12 C 0.3998(3) -0.2714(5) -0.0423(3) 0.0345(13) Uani 1 1 d .
C13 C 0.4531(3) -0.3883(5) -0.0199(3) 0.0282(12) Uani 1 1 d .
C14 C 0.4764(3) -0.4603(6) -0.0664(3) 0.0328(13) Uani 1 1 d .
H14 H 0.4607 -0.4339 -0.1112 0.039 Uiso 1 1 calc R
C15 C 0.4775(3) -0.4291(5) 0.0469(3) 0.0334(13) Uani 1 1 d .
H15 H 0.4627 -0.3814 0.0787 0.040 Uiso 1 1 calc R
Cd1 Cd 0.28328(2) -0.07525(4) -0.083804(17) 0.02673(17) Uani 1 1 d .
N1 N 0.1731(3) 0.1256(5) -0.1302(2) 0.0359(11) Uani 1 1 d .
N2 N 0.0708(3) 0.3399(5) -0.1511(2) 0.0401(12) Uani 1 1 d .
N3 N 0.1745(3) 0.1572(4) 0.0441(2) 0.0267(10) Uani 1 1 d .
N4 N 0.2346(3) 0.0142(4) -0.0047(2) 0.0270(10) Uani 1 1 d .
N5 N 0.2539(3) -0.0195(4) 0.0620(2) 0.0292(10) Uani 1 1 d .
N6 N 0.2537(3) 0.0685(4) 0.2997(2) 0.0319(11) Uani 1 1 d .
O1 O 0.3753(2) 0.0912(4) -0.0676(2) 0.0396(10) Uani 1 1 d .
H1W H 0.4032 0.0796 -0.0933 0.059 Uiso 0.50 1 d PR
H2W H 0.3511 0.1639 -0.0768 0.059 Uiso 0.50 1 d PR
O2 O 0.1867(2) -0.2347(3) -0.09931(18) 0.0332(9) Uani 1 1 d .
H3W H 0.2115 -0.3064 -0.0879 0.050 Uiso 1 1 d R
H4W H 0.1607 -0.2346 -0.0716 0.050 Uiso 1 1 d R
O3 O 0.3781(2) -0.2074(4) 0.0008(2) 0.0400(10) Uani 1 1 d .
O4 O 0.3760(3) -0.2407(5) -0.1029(2) 0.0563(13) 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'
Cd Cd -0.8075 1.2024 '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'
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
H6W O5 H5W 106.6 . .
N2 C1 C2 122.4(5) . .
N2 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
N1 C2 C1 122.6(6) . .
N1 C2 H2 118.7 . .
C1 C2 H2 118.7 . .
N1 C3 C4 121.2(5) . .
N1 C3 C5 115.7(5) . .
C4 C3 C5 123.1(5) . .
N2 C4 C3 121.8(5) . .
N2 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
N4 C5 N3 113.5(4) . .
N4 C5 C3 121.6(4) . .
N3 C5 C3 124.9(5) . .
N5 C6 N3 113.6(4) . .
N5 C6 C7 121.0(5) . .
N3 C6 C7 125.4(5) . .
C8 C7 C11 117.2(5) . .
C8 C7 C6 122.6(5) . .
C11 C7 C6 120.1(5) . .
C9 C8 C7 119.1(5) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
N6 C9 C8 123.6(5) . .
N6 C9 H9 118.2 . .
C8 C9 H9 118.2 . .
N6 C10 C11 122.9(5) . .
N6 C10 H10 118.5 . .
C11 C10 H10 118.5 . .
C10 C11 C7 120.0(5) . .
C10 C11 H11 120.0 . .
C7 C11 H11 120.0 . .
O4 C12 O3 120.9(5) . .
O4 C12 C13 119.5(5) . .
O3 C12 C13 119.5(5) . .
C14 C13 C15 118.7(5) . .
C14 C13 C12 120.3(5) . .
C15 C13 C12 121.0(5) . .
C15 C14 C13 120.7(5) 5_645 .
C15 C14 H14 119.6 5_645 .
C13 C14 H14 119.6 . .
C14 C15 C13 120.5(5) 5_645 .
C14 C15 H15 119.7 5_645 .
C13 C15 H15 119.7 . .
N4 Cd1 O1 90.72(15) . .
N4 Cd1 O2 87.02(14) . .
O1 Cd1 O2 177.19(13) . .
N4 Cd1 N6 137.38(15) . 6
O1 Cd1 N6 92.52(16) . 6
O2 Cd1 N6 88.02(15) . 6
N4 Cd1 O3 91.65(14) . .
O1 Cd1 O3 90.58(14) . .
O2 Cd1 O3 91.16(13) . .
N6 Cd1 O3 130.77(14) 6 .
N4 Cd1 O4 144.39(15) . .
O1 Cd1 O4 92.93(16) . .
O2 Cd1 O4 89.88(15) . .
N6 Cd1 O4 77.85(15) 6 .
O3 Cd1 O4 52.93(14) . .
C2 N1 C3 116.0(5) . .
C1 N2 C4 115.9(5) . .
C6 N3 C5 101.5(4) . .
C5 N4 N5 106.1(4) . .
C5 N4 Cd1 126.3(3) . .
N5 N4 Cd1 127.3(3) . .
C6 N5 N4 105.4(4) . .
C9 N6 C10 117.1(5) . .
C9 N6 Cd1 123.2(4) . 6_556
C10 N6 Cd1 119.7(4) . 6_556
Cd1 O1 H1W 109.5 . .
Cd1 O1 H2W 109.3 . .
H1W O1 H2W 109.5 . .
Cd1 O2 H3W 105.9 . .
Cd1 O2 H4W 116.3 . .
H3W O2 H4W 98.9 . .
C12 O3 Cd1 93.7(3) . .
C12 O4 Cd1 91.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 H6W 0.8241 .
O5 H5W 0.9386 .
C1 N2 1.330(7) .
C1 C2 1.366(8) .
C1 H1 0.9300 .
C2 N1 1.324(7) .
C2 H2 0.9300 .
C3 N1 1.350(6) .
C3 C4 1.387(7) .
C3 C5 1.467(7) .
C4 N2 1.340(7) .
C4 H4 0.9300 .
C5 N4 1.329(7) .
C5 N3 1.353(6) .
C6 N5 1.335(6) .
C6 N3 1.355(6) .
C6 C7 1.466(7) .
C7 C8 1.378(7) .
C7 C11 1.387(8) .
C8 C9 1.381(8) .
C8 H8 0.9300 .
C9 N6 1.332(7) .
C9 H9 0.9300 .
C10 N6 1.334(7) .
C10 C11 1.370(8) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 O4 1.245(7) .
C12 O3 1.271(7) .
C12 C13 1.504(7) .
C13 C14 1.386(7) .
C13 C15 1.391(8) .
C14 C15 1.380(7) 5_645
C14 H14 0.9300 .
C15 C14 1.380(7) 5_645
C15 H15 0.9300 .
Cd1 N4 2.293(4) .
Cd1 O1 2.310(4) .
Cd1 O2 2.315(4) .
Cd1 N6 2.329(4) 6
Cd1 O3 2.430(4) .
Cd1 O4 2.483(4) .
N4 N5 1.373(6) .
N6 Cd1 2.329(4) 6_556
O1 H1W 0.8500 .
O1 H2W 0.8500 .
O2 H3W 0.8499 .
O2 H4W 0.8501 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H4W O3 0.85 1.92 2.731(5) 159.4 7_545
O2 H3W N5 0.85 1.91 2.743(6) 168.0 7_545
O1 H2W N3 0.85 2.05 2.816(6) 148.7 7
O1 H1W O5 0.85 1.94 2.719(6) 151.6 5_665
O5 H5W O3 0.94 1.93 2.869(7) 175.1 1_565
O5 H6W N2 0.82 2.21 3.007(7) 162.2 7_565
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
N2 C1 C2 N1 -0.6(10) . .
N1 C3 C4 N2 0.4(9) . .
C5 C3 C4 N2 -179.6(5) . .
N1 C3 C5 N4 -1.3(7) . .
C4 C3 C5 N4 178.8(5) . .
N1 C3 C5 N3 179.8(5) . .
C4 C3 C5 N3 -0.2(8) . .
N5 C6 C7 C8 -168.9(5) . .
N3 C6 C7 C8 13.4(8) . .
N5 C6 C7 C11 14.7(8) . .
N3 C6 C7 C11 -163.1(5) . .
C11 C7 C8 C9 0.2(8) . .
C6 C7 C8 C9 -176.4(5) . .
C7 C8 C9 N6 1.2(9) . .
N6 C10 C11 C7 0.0(9) . .
C8 C7 C11 C10 -0.7(9) . .
C6 C7 C11 C10 175.9(5) . .
O4 C12 C13 C14 0.8(8) . .
O3 C12 C13 C14 179.0(5) . .
O4 C12 C13 C15 -176.8(6) . .
O3 C12 C13 C15 1.4(8) . .
C15 C13 C14 C15 0.4(9) . 5_645
C12 C13 C14 C15 -177.2(5) . 5_645
C14 C13 C15 C14 -0.4(9) . 5_645
C12 C13 C15 C14 177.2(5) . 5_645
C1 C2 N1 C3 0.8(9) . .
C4 C3 N1 C2 -0.8(8) . .
C5 C3 N1 C2 179.3(5) . .
C2 C1 N2 C4 0.2(9) . .
C3 C4 N2 C1 -0.2(8) . .
N5 C6 N3 C5 0.4(6) . .
C7 C6 N3 C5 178.3(5) . .
N4 C5 N3 C6 -0.8(6) . .
C3 C5 N3 C6 178.3(5) . .
N3 C5 N4 N5 0.8(6) . .
C3 C5 N4 N5 -178.2(4) . .
N3 C5 N4 Cd1 -173.5(3) . .
C3 C5 N4 Cd1 7.4(7) . .
O1 Cd1 N4 C5 76.5(4) . .
O2 Cd1 N4 C5 -101.9(4) . .
N6 Cd1 N4 C5 -18.0(6) 6 .
O3 Cd1 N4 C5 167.1(4) . .
O4 Cd1 N4 C5 172.5(4) . .
O1 Cd1 N4 N5 -96.7(4) . .
O2 Cd1 N4 N5 84.9(4) . .
N6 Cd1 N4 N5 168.8(4) 6 .
O3 Cd1 N4 N5 -6.1(4) . .
O4 Cd1 N4 N5 -0.7(6) . .
N3 C6 N5 N4 0.1(6) . .
C7 C6 N5 N4 -178.0(4) . .
C5 N4 N5 C6 -0.5(5) . .
Cd1 N4 N5 C6 173.8(3) . .
C8 C9 N6 C10 -1.9(9) . .
C8 C9 N6 Cd1 176.3(4) . 6_556
C11 C10 N6 C9 1.3(9) . .
C11 C10 N6 Cd1 -177.0(5) . 6_556
O4 C12 O3 Cd1 7.0(6) . .
C13 C12 O3 Cd1 -171.2(4) . .
N4 Cd1 O3 C12 172.2(3) . .
O1 Cd1 O3 C12 -97.0(3) . .
O2 Cd1 O3 C12 85.2(3) . .
N6 Cd1 O3 C12 -3.2(4) 6 .
O4 Cd1 O3 C12 -3.8(3) . .
O3 C12 O4 Cd1 -6.9(6) . .
C13 C12 O4 Cd1 171.3(4) . .
N4 Cd1 O4 C12 -3.0(5) . .
O1 Cd1 O4 C12 92.4(4) . .
O2 Cd1 O4 C12 -87.7(4) . .
N6 Cd1 O4 C12 -175.7(4) 6 .
O3 Cd1 O4 C12 3.9(3) . .
