#------------------------------------------------------------------------------
#$Date: 2018-01-18 08:06:04 +0200 (Thu, 18 Jan 2018) $
#$Revision: 205352 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/09/2020942.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020942
loop_
_publ_author_name
'Meng, Li'
'Zhu, Miao-Li'
'Lu, Li-Ping'
_publ_section_title
;
 Synthesis, crystal structure and characterization of a three-dimensional
 CdII coordination polymer constructed from
 2,5-bis(1H-1,2,4-triazol-1-yl)terephthalate
;
_journal_coeditor_code           EG3232
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618000025
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cd (C12 H6 N6 O4) (H2 O)2]'
_chemical_formula_moiety         'C12 H10 Cd N6 O6'
_chemical_formula_sum            'C12 H10 Cd N6 O6'
_chemical_formula_weight         446.66
_chemical_name_systematic
catena-Poly[diaqua[μ₄-2,5-bis(1H-1,2,4-triazol-1-yl)terephthalato-κ⁴O¹:O⁴:N⁴:N^4'^]cadmium(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.8570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0932(9)
_cell_length_b                   7.1128(3)
_cell_length_c                   10.4548(4)
_cell_measurement_reflns_used    5786
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      3.04
_cell_volume                     1483.50(11)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
APEX2 (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXLT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.250
_diffrn_reflns_theta_min         3.041
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0156
_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)+(0.0178P)²+1.1701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                1734
_reflns_number_total             1816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eg3232sup1.cif
_cod_data_source_block           I
_cod_database_code               2020942
_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   0.751
_shelx_estimated_absorpt_t_max   0.863
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cd Cd1 0.0000 0.14436(2) 0.2500 0.01513(5) Uani d 1
O O1 0.08596(5) 0.15441(16) 0.11747(11) 0.0245(2) Uani d 1
O O2 0.16855(6) 0.0854(3) 0.27234(14) 0.0495(4) Uani d 1
O O3 0.06470(6) -0.09414(18) 0.35380(13) 0.0290(3) Uani d 1
H H3A 0.0691(14) -0.114(3) 0.438(3) 0.053(8) Uiso d 1
H H3B 0.1051(15) -0.048(4) 0.333(3) 0.071(9) Uiso d 1
N N1 0.13667(6) 0.48158(18) -0.01553(12) 0.0186(2) Uani d 1
N N2 0.11585(8) 0.5724(2) 0.08670(13) 0.0295(3) Uani d 1
N N3 0.05439(7) 0.65764(18) -0.09719(13) 0.0235(3) Uani d 1
C C1 0.19361(7) 0.3595(2) -0.00502(14) 0.0188(3) Uani d 1
C C2 0.19957(7) 0.2079(2) 0.07980(14) 0.0193(3) Uani d 1
C C3 0.25735(7) 0.0986(2) 0.08314(15) 0.0220(3) Uani d 1
H H3 0.2630 -0.0039 0.1386 0.026 Uiso calc 1
C C4 0.14741(8) 0.1455(2) 0.16448(16) 0.0228(3) Uani d 1
C C5 0.09981(7) 0.5340(2) -0.12351(15) 0.0224(3) Uani d 1
H H5 0.1052 0.4901 -0.2054 0.027 Uiso calc 1
C C6 0.06632(9) 0.6767(2) 0.03246(17) 0.0300(4) Uani d 1
H H6 0.0416 0.7566 0.0790 0.036 Uiso calc 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N3 Cd1 N3 6_566 5_565 104.68(7)
N3 Cd1 O3 6_566 2 164.04(5)
N3 Cd1 O3 5_565 2 85.98(5)
N3 Cd1 O3 6_566 . 85.98(5)
N3 Cd1 O3 5_565 . 164.04(5)
O3 Cd1 O3 2 . 86.32(7)
N3 Cd1 O1 6_566 2 83.88(4)
N3 Cd1 O1 5_565 2 93.98(4)
O3 Cd1 O1 2 2 83.55(4)
O3 Cd1 O1 . 2 99.03(4)
N3 Cd1 O1 6_566 . 93.98(4)
N3 Cd1 O1 5_565 . 83.88(4)
O3 Cd1 O1 2 . 99.03(4)
O3 Cd1 O1 . . 83.55(4)
O1 Cd1 O1 2 . 176.50(6)
C4 O1 Cd1 . . 121.29(10)
Cd1 O3 H3A . . 124.3(17)
Cd1 O3 H3B . . 95.2(18)
H3A O3 H3B . . 108(2)
C5 N1 N2 . . 110.06(12)
C5 N1 C1 . . 126.57(13)
N2 N1 C1 . . 123.20(12)
C6 N2 N1 . . 102.56(13)
C5 N3 C6 . . 103.35(13)
C5 N3 Cd1 . 5_565 123.03(11)
C6 N3 Cd1 . 5_565 130.17(11)
C3 C1 C2 7 . 121.92(13)
C3 C1 N1 7 . 116.31(13)
C2 C1 N1 . . 121.77(13)
C1 C2 C3 . . 117.13(13)
C1 C2 C4 . . 125.82(13)
C3 C2 C4 . . 116.98(13)
C1 C3 C2 7 . 120.95(14)
C1 C3 H3 7 . 119.5
C2 C3 H3 . . 119.5
O2 C4 O1 . . 125.57(14)
O2 C4 C2 . . 116.66(14)
O1 C4 C2 . . 117.74(13)
N3 C5 N1 . . 109.83(14)
N3 C5 H5 . . 125.1
N1 C5 H5 . . 125.1
N2 C6 N3 . . 114.19(14)
N2 C6 H6 . . 122.9
N3 C6 H6 . . 122.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N3 6_566 2.3051(13) yes
Cd1 N3 5_565 2.3051(13) yes
Cd1 O3 2 2.3256(12) yes
Cd1 O3 . 2.3256(12) yes
Cd1 O1 2 2.3408(11) yes
Cd1 O1 . 2.3408(11) yes
O1 C4 . 1.2750(19) ?
O2 C4 . 1.233(2) ?
O3 H3A . 0.88(3) ?
O3 H3B . 0.92(3) ?
N1 C5 . 1.3274(19) ?
N1 N2 . 1.3570(18) ?
N1 C1 . 1.4299(17) ?
N2 C6 . 1.314(2) ?
N3 C5 . 1.3200(19) ?
N3 C6 . 1.355(2) ?
N3 Cd1 5_565 2.3051(13) ?
C1 C3 7 1.385(2) ?
C1 C2 . 1.392(2) ?
C2 C3 . 1.394(2) ?
C2 C4 . 1.517(2) ?
C3 C1 7 1.385(2) ?
C3 H3 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C6 H6 O3 2_565 0.93 2.56 3.428(2) 156.0
C5 H5 N2 6_565 0.93 2.25 3.176(2) 171.7
O3 H3B O2 . 0.92(3) 1.77(3) 2.6711(19) 165(3)
O3 H3A O1 6_556 0.88(3) 1.89(3) 2.7720(18) 175(3)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C5 N1 N2 C6 . . 0.07(19)
C1 N1 N2 C6 . . 175.63(15)
C5 N1 C1 C3 . 7 50.1(2)
N2 N1 C1 C3 . 7 -124.72(17)
C5 N1 C1 C2 . . -130.37(17)
N2 N1 C1 C2 . . 54.8(2)
C3 C1 C2 C3 7 . 0.0(3)
N1 C1 C2 C3 . . -179.53(14)
C3 C1 C2 C4 7 . -177.03(16)
N1 C1 C2 C4 . . 3.4(2)
C1 C2 C3 C1 . 7 0.0(3)
C4 C2 C3 C1 . 7 177.30(15)
Cd1 O1 C4 O2 . . 19.3(2)
Cd1 O1 C4 C2 . . -162.87(10)
C1 C2 C4 O2 . . -143.50(18)
C3 C2 C4 O2 . . 39.5(2)
C1 C2 C4 O1 . . 38.4(2)
C3 C2 C4 O1 . . -138.58(16)
C6 N3 C5 N1 . . 0.21(18)
Cd1 N3 C5 N1 5_565 . 161.12(10)
N2 N1 C5 N3 . . -0.19(19)
C1 N1 C5 N3 . . -175.56(14)
N1 N2 C6 N3 . . 0.1(2)
C5 N3 C6 N2 . . -0.2(2)
Cd1 N3 C6 N2 5_565 . -159.15(13)

_cod_database_fobs_code 2020942
