#------------------------------------------------------------------------------
#$Date: 2018-01-17 08:30:38 +0200 (Wed, 17 Jan 2018) $
#$Revision: 205319 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/09/2020931.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_2020931
loop_
_publ_author_name
'Chen, Jing-Min'
'Zhou, Qian-Kun'
'Hou, Yi-Xuan'
'Liu, Dong'
_publ_section_title
;
 Construction and photocatalytic properties of two metal-mediated
 coordination polymers based on benzene-1,3,5-tricarboxylic acid and
 trans-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene
;
_journal_coeditor_code           QS3065
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1017
_journal_page_last               1023
_journal_paper_doi               10.1107/S2053229617013444
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd (C9 H4 O6) (C12 H10 N2)], H2 O'
_chemical_formula_moiety         'C21 H14 Cd N2 O6, H2 O'
_chemical_formula_sum            'C21 H16 Cd N2 O7'
_chemical_formula_weight         520.77
_chemical_name_systematic
'Poly[[(μ₃-5-carboxybenzene-1,3-dicarboxylato-κ⁴O¹,O^1'^:O³:O³)[μ-trans-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene-κ⁴N:N']cadmium(II)] monohydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.11(3)
_cell_angle_beta                 103.34(3)
_cell_angle_gamma                117.23(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4176(19)
_cell_length_b                   9.861(2)
_cell_length_c                   12.269(3)
_cell_measurement_reflns_used    17273
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.052
_cell_volume                     975.4(5)
_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17273
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         3.227
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0198P)²+0.6956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                4191
_reflns_number_total             4354
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qs3065sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        975.5(5)
_cod_database_code               2020931
_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   0.844
_shelx_estimated_absorpt_t_max   0.902
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.18503(2) 0.47128(2) 1.02501(2) 0.02171(5) Uani d 1
N N1 0.2649(2) 0.33539(19) 1.15914(12) 0.0291(3) Uani d 1
N N2 0.20648(18) 0.37413(18) 1.86369(12) 0.0258(3) Uani d 1
O O1 0.04075(15) 0.59234(13) 0.90026(10) 0.0252(2) Uani d 1
O O2 0.08832(19) 0.80423(17) 1.00181(12) 0.0398(3) Uani d 1
O O3 0.57300(18) 1.29657(15) 0.97134(11) 0.0350(3) Uani d 1
O O4 0.67078(18) 1.31340(16) 0.82358(13) 0.0410(4) Uani d 1
O O5 0.3064(3) 0.8971(2) 0.48613(15) 0.0810(8) Uani d 1
O O6 0.1442(3) 0.6688(2) 0.52117(14) 0.0695(7) Uani d 1
H H6O 0.1302 0.6445 0.4529 0.104 Uiso calc 1
O O7 0.1085(2) 0.6190(2) 0.30481(12) 0.0465(4) Uani d 1
H H1W 0.1716 0.7051 0.2875 0.070 Uiso d 1
H H2W 0.0426 0.5530 0.2469 0.070 Uiso d 1
C C1 0.2776(3) 0.2103(3) 1.13196(16) 0.0359(4) Uani d 1
H H1 0.2778 0.1870 1.0573 0.043 Uiso calc 1
C C2 0.2906(3) 0.1144(3) 1.20923(18) 0.0420(5) Uani d 1
H H2 0.3002 0.0277 1.1873 0.050 Uiso calc 1
C C3 0.2894(3) 0.1462(3) 1.31917(17) 0.0375(4) Uani d 1
H H3 0.2988 0.0821 1.3730 0.045 Uiso calc 1
C C4 0.2740(2) 0.2751(2) 1.34881(15) 0.0299(4) Uani d 1
C C5 0.2650(2) 0.3668(2) 1.26571(15) 0.0296(4) Uani d 1
H H5 0.2587 0.4561 1.2855 0.035 Uiso calc 1
C C6 0.2652(3) 0.3198(3) 1.46119(16) 0.0359(4) Uani d 1
H H6 0.2846 0.4212 1.4777 0.043 Uiso calc 1
C C7 0.2327(3) 0.2311(2) 1.54117(15) 0.0341(4) Uani d 1
H H7 0.2136 0.1294 1.5262 0.041 Uiso calc 1
C C8 0.2246(2) 0.2819(2) 1.65229(14) 0.0284(4) Uani d 1
C C9 0.1363(3) 0.1754(2) 1.71588(15) 0.0323(4) Uani d 1
H H9 0.0821 0.0695 1.6886 0.039 Uiso calc 1
C C10 0.1282(2) 0.2255(2) 1.81934(15) 0.0309(4) Uani d 1
H H10 0.0652 0.1520 1.8600 0.037 Uiso calc 1
C C11 0.2939(2) 0.4774(2) 1.80351(16) 0.0318(4) Uani d 1
H H11 0.3507 0.5823 1.8341 0.038 Uiso calc 1
C C12 0.3037(2) 0.4359(2) 1.69875(16) 0.0331(4) Uani d 1
H H12 0.3642 0.5122 1.6587 0.040 Uiso calc 1
C C13 0.21581(19) 0.83603(18) 0.85215(13) 0.0203(3) Uani d 1
C C14 0.1885(2) 0.77840(18) 0.74084(14) 0.0243(3) Uani d 1
H H14 0.1064 0.6766 0.7112 0.029 Uiso calc 1
C C15 0.2823(2) 0.87100(19) 0.67294(14) 0.0246(3) Uani d 1
C C16 0.4076(2) 1.02010(19) 0.71711(14) 0.0237(3) Uani d 1
H H16 0.4729 1.0813 0.6718 0.028 Uiso calc 1
C C17 0.43577(19) 1.07831(18) 0.82857(13) 0.0203(3) Uani d 1
C C18 0.33803(19) 0.98685(18) 0.89495(13) 0.0194(3) Uani d 1
H H18 0.3548 1.0274 0.9695 0.023 Uiso calc 1
C C19 0.1105(2) 0.74091(19) 0.92507(14) 0.0231(3) Uani d 1
C C20 0.5679(2) 1.23992(19) 0.87741(15) 0.0248(3) Uani d 1
C C21 0.2479(3) 0.8146(2) 0.55083(15) 0.0350(4) Uani d 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
N2 Cd1 O1 1_554 2_567 131.80(6)
N2 Cd1 N1 1_554 . 102.15(6)
O1 Cd1 N1 2_567 . 86.29(5)
N2 Cd1 O3 1_554 2_677 89.01(6)
O1 Cd1 O3 2_567 2_677 134.22(5)
N1 Cd1 O3 . 2_677 106.90(6)
N2 Cd1 O4 1_554 2_677 142.99(5)
O1 Cd1 O4 2_567 2_677 84.43(6)
N1 Cd1 O4 . 2_677 85.17(6)
O3 Cd1 O4 2_677 2_677 54.49(5)
N2 Cd1 O1 1_554 . 86.22(5)
O1 Cd1 O1 2_567 . 80.06(5)
N1 Cd1 O1 . . 166.28(5)
O3 Cd1 O1 2_677 . 83.85(5)
O4 Cd1 O1 2_677 . 94.70(6)
N2 Cd1 O2 1_554 2_567 84.52(6)
O1 Cd1 O2 2_567 2_567 51.55(5)
N1 Cd1 O2 . 2_567 75.07(6)
O3 Cd1 O2 2_677 2_567 173.51(4)
O4 Cd1 O2 2_677 2_567 131.99(5)
O1 Cd1 O2 . 2_567 95.20(6)
N2 Cd1 C20 1_554 2_677 116.10(6)
O1 Cd1 C20 2_567 2_677 109.56(6)
N1 Cd1 C20 . 2_677 97.17(6)
O3 Cd1 C20 2_677 2_677 27.21(5)
O4 Cd1 C20 2_677 2_677 27.28(5)
O1 Cd1 C20 . 2_677 88.66(6)
O2 Cd1 C20 2_567 2_677 159.27(5)
N2 Cd1 C19 1_554 2_567 109.68(6)
O1 Cd1 C19 2_567 2_567 26.96(5)
N1 Cd1 C19 . 2_567 74.58(6)
O3 Cd1 C19 2_677 2_567 160.72(5)
O4 Cd1 C19 2_677 2_567 107.25(6)
O1 Cd1 C19 . 2_567 92.45(5)
O2 Cd1 C19 2_567 2_567 25.52(5)
C20 Cd1 C19 2_677 2_567 134.18(6)
N2 Cd1 Cd1 1_554 2_567 112.12(5)
O1 Cd1 Cd1 2_567 2_567 41.58(3)
N1 Cd1 Cd1 . 2_567 127.86(4)
O3 Cd1 Cd1 2_677 2_567 111.62(4)
O4 Cd1 Cd1 2_677 2_567 89.65(5)
O1 Cd1 Cd1 . 2_567 38.48(3)
O2 Cd1 Cd1 2_567 2_567 70.63(4)
C20 Cd1 Cd1 2_677 2_567 101.29(5)
C19 Cd1 Cd1 2_567 2_567 57.70(4)
C1 N1 C5 . . 117.93(16)
C1 N1 Cd1 . . 123.61(12)
C5 N1 Cd1 . . 117.09(13)
C10 N2 C11 . . 117.74(15)
C10 N2 Cd1 . 1_556 125.62(12)
C11 N2 Cd1 . 1_556 116.36(12)
C19 O1 Cd1 . 2_567 98.26(11)
C19 O1 Cd1 . . 113.85(11)
Cd1 O1 Cd1 2_567 . 99.94(5)
C19 O2 Cd1 . 2_567 83.15(11)
C20 O3 Cd1 . 2_677 92.88(11)
C20 O4 Cd1 . 2_677 90.54(11)
C21 O6 H6O . . 109.5
H1W O7 H2W . . 112.5
N1 C1 C2 . . 122.40(17)
N1 C1 H1 . . 118.8
C2 C1 H1 . . 118.8
C1 C2 C3 . . 119.67(19)
C1 C2 H2 . . 120.2
C3 C2 H2 . . 120.2
C2 C3 C4 . . 118.79(19)
C2 C3 H3 . . 120.6
C4 C3 H3 . . 120.6
C5 C4 C3 . . 117.41(17)
C5 C4 C6 . . 117.93(17)
C3 C4 C6 . . 124.66(18)
N1 C5 C4 . . 123.77(17)
N1 C5 H5 . . 118.1
C4 C5 H5 . . 118.1
C7 C6 C4 . . 126.36(19)
C7 C6 H6 . . 116.8
C4 C6 H6 . . 116.8
C6 C7 C8 . . 124.02(19)
C6 C7 H7 . . 118.0
C8 C7 H7 . . 118.0
C12 C8 C9 . . 116.81(16)
C12 C8 C7 . . 122.36(18)
C9 C8 C7 . . 120.84(18)
C10 C9 C8 . . 119.99(18)
C10 C9 H9 . . 120.0
C8 C9 H9 . . 120.0
N2 C10 C9 . . 122.58(17)
N2 C10 H10 . . 118.7
C9 C10 H10 . . 118.7
N2 C11 C12 . . 122.70(18)
N2 C11 H11 . . 118.7
C12 C11 H11 . . 118.7
C11 C12 C8 . . 120.15(18)
C11 C12 H12 . . 119.9
C8 C12 H12 . . 119.9
C14 C13 C18 . . 119.28(15)
C14 C13 C19 . . 121.08(15)
C18 C13 C19 . . 119.58(14)
C13 C14 C15 . . 120.20(15)
C13 C14 H14 . . 119.9
C15 C14 H14 . . 119.9
C16 C15 C14 . . 120.28(15)
C16 C15 C21 . . 118.64(16)
C14 C15 C21 . . 121.05(16)
C17 C16 C15 . . 119.75(15)
C17 C16 H16 . . 120.1
C15 C16 H16 . . 120.1
C16 C17 C18 . . 119.67(15)
C16 C17 C20 . . 120.73(15)
C18 C17 C20 . . 119.59(15)
C13 C18 C17 . . 120.76(15)
C13 C18 H18 . . 119.6
C17 C18 H18 . . 119.6
O2 C19 O1 . . 122.62(15)
O2 C19 C13 . . 120.02(16)
O1 C19 C13 . . 117.30(15)
O2 C19 Cd1 . 2_567 71.33(10)
O1 C19 Cd1 . 2_567 54.78(8)
C13 C19 Cd1 . 2_567 156.25(11)
O3 C20 O4 . . 122.05(16)
O3 C20 C17 . . 118.89(16)
O4 C20 C17 . . 119.05(16)
O3 C20 Cd1 . 2_677 59.91(9)
O4 C20 Cd1 . 2_677 62.18(10)
C17 C20 Cd1 . 2_677 177.17(12)
O5 C21 O6 . . 123.10(19)
O5 C21 C15 . . 122.86(19)
O6 C21 C15 . . 114.00(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 N2 1_554 2.2724(15)
Cd1 O1 2_567 2.3361(14)
Cd1 N1 . 2.3464(17)
Cd1 O3 2_677 2.3686(17)
Cd1 O4 2_677 2.4182(19)
Cd1 O1 . 2.4919(14)
Cd1 O2 2_567 2.7001(19)
Cd1 C20 2_677 2.734(2)
Cd1 C19 2_567 2.8297(19)
Cd1 Cd1 2_567 3.6982(8)
N1 C1 . 1.336(3)
N1 C5 . 1.337(2)
N2 C10 . 1.335(2)
N2 C11 . 1.342(2)
N2 Cd1 1_556 2.2724(15)
O1 C19 . 1.296(2)
O1 Cd1 2_567 2.3360(14)
O2 C19 . 1.228(2)
O2 Cd1 2_567 2.7002(19)
O3 C20 . 1.252(2)
O3 Cd1 2_677 2.3686(17)
O4 C20 . 1.253(2)
O4 Cd1 2_677 2.4182(19)
O5 C21 . 1.189(3)
O6 C21 . 1.297(3)
O6 H6O . 0.8300
O7 H1W . 0.8499
O7 H2W . 0.8500
C1 C2 . 1.377(3)
C1 H1 . 0.9400
C2 C3 . 1.383(3)
C2 H2 . 0.9400
C3 C4 . 1.395(3)
C3 H3 . 0.9400
C4 C5 . 1.389(3)
C4 C6 . 1.471(2)
C5 H5 . 0.9400
C6 C7 . 1.322(3)
C6 H6 . 0.9400
C7 C8 . 1.474(2)
C7 H7 . 0.9400
C8 C12 . 1.386(3)
C8 C9 . 1.391(3)
C9 C10 . 1.384(2)
C9 H9 . 0.9400
C10 H10 . 0.9400
C11 C12 . 1.377(3)
C11 H11 . 0.9400
C12 H12 . 0.9400
C13 C14 . 1.389(2)
C13 C18 . 1.392(2)
C13 C19 . 1.501(2)
C14 C15 . 1.393(2)
C14 H14 . 0.9400
C15 C16 . 1.391(2)
C15 C21 . 1.496(2)
C16 C17 . 1.390(2)
C16 H16 . 0.9400
C17 C18 . 1.392(2)
C17 C20 . 1.500(2)
C18 H18 . 0.9400
C19 Cd1 2_567 2.8298(19)
C20 Cd1 2_677 2.734(2)
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
O6 H6O O7 . 0.83 1.78 2.605(2) 172.3
O7 H1W O4 2_676 0.85 2.29 2.744(2) 113.3
O7 H2W O1 2_566 0.85 2.04 2.852(2) 160.5

_cod_database_fobs_code 2020931
