#------------------------------------------------------------------------------
#$Date: 2019-05-16 07:29:43 +0300 (Thu, 16 May 2019) $
#$Revision: 215191 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021623.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_2021623
loop_
_publ_author_name
'Li, Xiao-Fei'
'Cheng, Di'
'Meng, Xiang-Ru'
'Yang, Huai-Xia'
_publ_section_title
;
 Effects of two benzenedicarboxylic acids on the construction of CdII
 coordination polymers incorporating a flexible N-donor ligand
;
_journal_coeditor_code           LG3237
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619005758
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C11 H10 N4) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C19 H16 Cd N4 O5, 2(H2 O)'
_chemical_formula_sum            'C19 H20 Cd N4 O7'
_chemical_formula_weight         528.79
_chemical_name_systematic
'Poly[[aqua(μ₂-benzene-1,3-dicarboxylato-κ³O¹,O^1'^:O³){μ₂-2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole-κ²N:N'}cadmium(II)] dihydrate]'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.13(3)
_cell_angle_beta                 106.88(3)
_cell_angle_gamma                113.57(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9624(18)
_cell_length_b                   10.256(2)
_cell_length_c                   13.070(3)
_cell_measurement_reflns_used    3521
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8326
_cell_measurement_theta_min      1.6835
_cell_volume                     1019.1(6)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12704
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.859
_diffrn_reflns_theta_min         2.240
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       Prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0227P)²+0.8447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                4470
_reflns_number_total             4811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lg3237sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1019.1(5)
_cod_database_code               2021623
_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   0.815
_shelx_estimated_absorpt_t_max   0.859
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 0.68944(2) 0.12523(2) 0.21128(2) 0.02528(6) Uani d 1
O O1 0.6919(3) 0.3532(2) 0.20252(17) 0.0380(4) Uani d 1
O O2 0.7223(3) 0.2578(2) 0.05649(18) 0.0470(5) Uani d 1
O O3 0.6629(3) 0.8389(3) 0.23059(18) 0.0516(6) Uani d 1
O O4 0.7067(3) 0.9521(2) 0.10100(16) 0.0372(4) Uani d 1
O O5 0.3880(2) -0.0067(2) 0.10119(15) 0.0360(4) Uani d 1
H H5A 0.3619 -0.0952 0.0732 0.054 Uiso d 1
H H5B 0.3563 0.0238 0.0447 0.054 Uiso d 1
N N1 0.9928(3) 0.2305(2) 0.28645(19) 0.0318(5) Uani d 1
N N2 1.2513(3) 0.2510(2) 0.29902(17) 0.0291(5) Uani d 1
N N3 0.6203(3) 0.1540(2) 0.36356(16) 0.0259(4) Uani d 1
N N4 0.5000(3) 0.2142(3) 0.47502(17) 0.0311(5) Uani d 1
H H4C 0.4305 0.2388 0.4962 0.037 Uiso d 1
C C1 1.0802(3) 0.1616(3) 0.2643(2) 0.0326(6) Uani d 1
H H1 1.0290 0.0623 0.2288 0.039 Uiso calc 1
C C2 1.1158(4) 0.3728(4) 0.3365(3) 0.0444(7) Uani d 1
H H2 1.0928 0.4485 0.3615 0.053 Uiso calc 1
C C3 1.2755(4) 0.3875(3) 0.3445(3) 0.0443(7) Uani d 1
H H3 1.3807 0.4732 0.3748 0.053 Uiso calc 1
C C4 1.3791(4) 0.2113(4) 0.2755(2) 0.0372(7) Uani d 1
H H4A 1.4488 0.2870 0.2470 0.045 Uiso calc 1
H H4B 1.3169 0.1203 0.2177 0.045 Uiso calc 1
C C5 0.4994(3) 0.1919(3) 0.3718(2) 0.0274(5) Uani d 1
C C6 0.6330(3) 0.1902(3) 0.5405(2) 0.0294(5) Uani d 1
C C7 0.6936(4) 0.2002(3) 0.6534(2) 0.0409(7) Uani d 1
H H7 0.6417 0.2242 0.6997 0.049 Uiso calc 1
C C8 0.8353(4) 0.1724(4) 0.6923(2) 0.0489(8) Uani d 1
H H8 0.8818 0.1796 0.7674 0.059 Uiso calc 1
C C9 0.9112(4) 0.1341(4) 0.6230(3) 0.0471(8) Uani d 1
H H9 1.0065 0.1161 0.6530 0.057 Uiso calc 1
C C10 0.8489(4) 0.1220(3) 0.5109(2) 0.0370(6) Uani d 1
H H10 0.8987 0.0945 0.4646 0.044 Uiso calc 1
C C11 0.7082(3) 0.1527(3) 0.4703(2) 0.0277(5) Uani d 1
C C12 0.7150(3) 0.3602(3) 0.1122(2) 0.0294(5) Uani d 1
C C13 0.7389(3) 0.4968(3) 0.0734(2) 0.0276(5) Uani d 1
C C14 0.8044(4) 0.5227(3) -0.0100(2) 0.0403(7) Uani d 1
H H14 0.8262 0.4522 -0.0450 0.048 Uiso calc 1
C C15 0.8375(5) 0.6523(4) -0.0414(3) 0.0517(9) Uani d 1
H H15 0.8853 0.6706 -0.0958 0.062 Uiso calc 1
C C16 0.7996(4) 0.7556(3) 0.0080(2) 0.0407(7) Uani d 1
H H16 0.8210 0.8426 -0.0140 0.049 Uiso calc 1
C C17 0.7299(3) 0.7302(3) 0.0900(2) 0.0280(5) Uani d 1
C C18 0.7018(3) 0.6010(3) 0.1230(2) 0.0269(5) Uani d 1
H H18 0.6576 0.5838 0.1790 0.032 Uiso calc 1
C C19 0.6940(3) 0.8451(3) 0.1449(2) 0.0312(6) Uani d 1
O O6 0.6667(3) 0.7024(3) 0.4051(2) 0.0616(7) Uani d 1
H H6A 0.6691 0.7430 0.3518 0.092 Uiso d 1
H H6B 0.7357 0.6706 0.4396 0.092 Uiso d 1
O O7 0.8453(5) 0.5288(3) 0.4128(2) 0.0909(10) Uani d 1
H H7A 0.8067 0.4604 0.3551 0.136 Uiso d 1
H H7B 0.9044 0.5982 0.3892 0.136 Uiso 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
_geom_angle_publ_flag
O4 Cd1 N3 1_545 . 139.23(8) y
O4 Cd1 N1 1_545 . 85.63(8) y
N3 Cd1 N1 . . 102.23(8) y
O4 Cd1 O1 1_545 . 135.48(7) y
N3 Cd1 O1 . . 84.65(8) y
N1 Cd1 O1 . . 92.40(8) y
O4 Cd1 O5 1_545 . 82.68(8) y
N3 Cd1 O5 . . 89.69(8) y
N1 Cd1 O5 . . 167.43(7) y
O1 Cd1 O5 . . 92.68(8) y
O4 Cd1 O2 1_545 . 82.93(7) y
N3 Cd1 O2 . . 136.73(7) y
N1 Cd1 O2 . . 87.33(8) y
O1 Cd1 O2 . . 52.56(7) y
O5 Cd1 O2 . . 86.65(8) y
C12 O1 Cd1 . . 98.23(16) ?
C12 O2 Cd1 . . 87.68(17) ?
C19 O4 Cd1 . 1_565 109.56(17) ?
Cd1 O5 H5A . . 110.5 ?
Cd1 O5 H5B . . 114.5 ?
H5A O5 H5B . . 102.9 ?
C1 N1 C2 . . 105.0(2) ?
C1 N1 Cd1 . . 122.19(19) ?
C2 N1 Cd1 . . 131.29(18) ?
C1 N2 C3 . . 106.9(2) ?
C1 N2 C4 . . 124.8(2) ?
C3 N2 C4 . . 127.7(2) ?
C5 N3 C11 . . 105.2(2) ?
C5 N3 Cd1 . . 126.60(17) ?
C11 N3 Cd1 . . 127.82(16) ?
C5 N4 C6 . . 107.1(2) ?
C5 N4 H4C . . 126.4 ?
C6 N4 H4C . . 126.5 ?
N1 C1 N2 . . 112.0(2) ?
N1 C1 H1 . . 124.0 ?
N2 C1 H1 . . 124.0 ?
C3 C2 N1 . . 110.1(3) ?
C3 C2 H2 . . 125.0 ?
N1 C2 H2 . . 125.0 ?
C2 C3 N2 . . 106.1(3) ?
C2 C3 H3 . . 127.0 ?
N2 C3 H3 . . 127.0 ?
N2 C4 C5 . 1_655 115.1(2) ?
N2 C4 H4A . . 108.5 ?
C5 C4 H4A 1_655 . 108.5 ?
N2 C4 H4B . . 108.5 ?
C5 C4 H4B 1_655 . 108.5 ?
H4A C4 H4B . . 107.5 ?
N3 C5 N4 . . 113.1(2) ?
N3 C5 C4 . 1_455 122.4(2) ?
N4 C5 C4 . 1_455 124.5(2) ?
N4 C6 C11 . . 105.8(2) ?
N4 C6 C7 . . 131.5(3) ?
C11 C6 C7 . . 122.6(3) ?
C8 C7 C6 . . 115.8(3) ?
C8 C7 H7 . . 122.1 ?
C6 C7 H7 . . 122.1 ?
C7 C8 C9 . . 122.2(3) ?
C7 C8 H8 . . 118.9 ?
C9 C8 H8 . . 118.9 ?
C10 C9 C8 . . 121.8(3) ?
C10 C9 H9 . . 119.1 ?
C8 C9 H9 . . 119.1 ?
C9 C10 C11 . . 116.9(3) ?
C9 C10 H10 . . 121.5 ?
C11 C10 H10 . . 121.5 ?
C6 C11 C10 . . 120.6(2) ?
C6 C11 N3 . . 108.8(2) ?
C10 C11 N3 . . 130.5(2) ?
O2 C12 O1 . . 121.5(2) ?
O2 C12 C13 . . 119.9(3) ?
O1 C12 C13 . . 118.6(2) ?
C14 C13 C18 . . 119.4(2) ?
C14 C13 C12 . . 119.8(2) ?
C18 C13 C12 . . 120.8(2) ?
C15 C14 C13 . . 120.3(3) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C14 C15 C16 . . 120.0(3) ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C15 C16 C17 . . 120.5(3) ?
C15 C16 H16 . . 119.8 ?
C17 C16 H16 . . 119.8 ?
C18 C17 C16 . . 118.8(2) ?
C18 C17 C19 . . 121.3(2) ?
C16 C17 C19 . . 119.8(2) ?
C17 C18 C13 . . 120.9(2) ?
C17 C18 H18 . . 119.6 ?
C13 C18 H18 . . 119.6 ?
O3 C19 O4 . . 122.3(2) ?
O3 C19 C17 . . 121.5(2) ?
O4 C19 C17 . . 116.2(2) ?
H6A O6 H6B . . 129.3 ?
H7A O7 H7B . . 96.6 ?
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 O4 1_545 2.2487(19) y
Cd1 N3 . 2.274(2) y
Cd1 N1 . 2.323(2) y
Cd1 O1 . 2.3450(19) y
Cd1 O5 . 2.367(2) y
Cd1 O2 . 2.577(2) y
O1 C12 . 1.261(3) ?
O2 C12 . 1.248(3) ?
O3 C19 . 1.232(3) ?
O4 C19 . 1.273(3) ?
O4 Cd1 1_565 2.2487(19) ?
O5 H5A . 0.8500 ?
O5 H5B . 0.8501 ?
N1 C1 . 1.314(3) ?
N1 C2 . 1.366(4) ?
N2 C1 . 1.334(3) ?
N2 C3 . 1.365(4) ?
N2 C4 . 1.457(3) ?
N3 C5 . 1.316(3) ?
N3 C11 . 1.394(3) ?
N4 C5 . 1.342(3) ?
N4 C6 . 1.379(3) ?
N4 H4C . 0.8599 ?
C1 H1 . 0.9300 ?
C2 C3 . 1.349(4) ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 C5 1_655 1.491(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C4 1_455 1.491(3) ?
C6 C11 . 1.392(3) ?
C6 C7 . 1.393(4) ?
C7 C8 . 1.378(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.390(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.380(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.391(3) ?
C10 H10 . 0.9300 ?
C12 C13 . 1.497(4) ?
C13 C14 . 1.384(4) ?
C13 C18 . 1.390(3) ?
C14 C15 . 1.377(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.387(4) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.388(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.387(3) ?
C17 C19 . 1.505(3) ?
C18 H18 . 0.9300 ?
O6 H6A . 0.8501 ?
O6 H6B . 0.8500 ?
O7 H7A . 0.8500 ?
O7 H7B . 0.8500 ?
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
N4 H4C O6 2_666 0.86 1.92 2.741(3) 159
O5 H5A O2 2_655 0.85 1.97 2.739(3) 151
O5 H5B O4 2_665 0.85 1.90 2.722(3) 164
O6 H6A O3 . 0.85 1.95 2.800(3) 176
O6 H6B O7 . 0.85 2.11 2.823(4) 142
O7 H7A O1 . 0.85 1.92 2.730(4) 160
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
C2 N1 C1 N2 . . 1.1(3)
Cd1 N1 C1 N2 . . 168.39(17)
C3 N2 C1 N1 . . -1.3(3)
C4 N2 C1 N1 . . -172.7(2)
C1 N1 C2 C3 . . -0.4(4)
Cd1 N1 C2 C3 . . -166.1(2)
N1 C2 C3 N2 . . -0.4(4)
C1 N2 C3 C2 . . 1.0(3)
C4 N2 C3 C2 . . 172.1(3)
C1 N2 C4 C5 . 1_655 -108.5(3)
C3 N2 C4 C5 . 1_655 81.9(4)
C11 N3 C5 N4 . . -0.6(3)
Cd1 N3 C5 N4 . . -173.83(16)
C11 N3 C5 C4 . 1_455 177.9(2)
Cd1 N3 C5 C4 . 1_455 4.6(4)
C6 N4 C5 N3 . . 0.5(3)
C6 N4 C5 C4 . 1_455 -177.9(3)
C5 N4 C6 C11 . . -0.2(3)
C5 N4 C6 C7 . . 178.7(3)
N4 C6 C7 C8 . . -177.9(3)
C11 C6 C7 C8 . . 0.8(4)
C6 C7 C8 C9 . . -1.1(5)
C7 C8 C9 C10 . . 0.2(5)
C8 C9 C10 C11 . . 1.2(5)
N4 C6 C11 C10 . . 179.6(2)
C7 C6 C11 C10 . . 0.6(4)
N4 C6 C11 N3 . . -0.2(3)
C7 C6 C11 N3 . . -179.2(2)
C9 C10 C11 C6 . . -1.5(4)
C9 C10 C11 N3 . . 178.2(3)
C5 N3 C11 C6 . . 0.5(3)
Cd1 N3 C11 C6 . . 173.58(17)
C5 N3 C11 C10 . . -179.2(3)
Cd1 N3 C11 C10 . . -6.1(4)
Cd1 O2 C12 O1 . . -2.4(3)
Cd1 O2 C12 C13 . . 175.9(2)
Cd1 O1 C12 O2 . . 2.6(3)
Cd1 O1 C12 C13 . . -175.69(19)
O2 C12 C13 C14 . . -13.5(4)
O1 C12 C13 C14 . . 164.9(3)
O2 C12 C13 C18 . . 168.8(2)
O1 C12 C13 C18 . . -12.8(4)
C18 C13 C14 C15 . . 1.9(4)
C12 C13 C14 C15 . . -175.8(3)
C13 C14 C15 C16 . . -2.2(5)
C14 C15 C16 C17 . . 0.7(5)
C15 C16 C17 C18 . . 1.1(4)
C15 C16 C17 C19 . . 178.4(3)
C16 C17 C18 C13 . . -1.4(4)
C19 C17 C18 C13 . . -178.6(2)
C14 C13 C18 C17 . . -0.1(4)
C12 C13 C18 C17 . . 177.6(2)
Cd1 O4 C19 O3 1_565 . 5.2(3)
Cd1 O4 C19 C17 1_565 . -171.14(17)
C18 C17 C19 O3 . . 10.7(4)
C16 C17 C19 O3 . . -166.6(3)
C18 C17 C19 O4 . . -172.9(2)
C16 C17 C19 O4 . . 9.8(4)

_cod_database_fobs_code 2021623
