#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:22:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180426 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/95/7209564.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_7209564
loop_
_publ_author_name
'Liu, Hai-Yan'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Yang, Jin'
_publ_section_title
;
 A series of Zn(ii) and Cd(ii) coordination polymers based on flexible
 bis-[(pyridyl)-benzimidazole] ligand and different carboxylates:
 syntheses, structures, and photoluminescent properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2699
_journal_paper_doi               10.1039/c3ce00009e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C22 H16 Cd N3 O4'
_chemical_formula_weight         498.78
_chemical_name_systematic
;
?
;
_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                90.723(4)
_cell_angle_beta                 105.561(8)
_cell_angle_gamma                101.282(5)
_cell_formula_units_Z            2
_cell_length_a                   8.424(2)
_cell_length_b                   9.959(6)
_cell_length_c                   11.898(5)
_cell_measurement_temperature    293(2)
_cell_volume                     940.8(7)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0706
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17552
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.82
_diffrn_reflns_theta_min         4.40
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.7957
_exptl_absorpt_correction_T_min  0.7540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.998
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0470
_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)+(0.0614P)²+0.2936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                3671
_reflns_number_total             4831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00009e.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7209564
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
Cd1 Cd 0.82487(4) 0.39410(3) 0.88337(3) 0.02494(12) Uani 1 1 d .
C1 C 0.9163(6) 0.1480(5) 0.8437(4) 0.0286(10) Uani 1 1 d .
C2 C 1.0047(6) 0.0375(5) 0.8217(4) 0.0285(10) Uani 1 1 d .
C3 C 0.9598(6) -0.0948(4) 0.8519(4) 0.0256(9) Uani 1 1 d .
H3 H 0.8828 -0.1144 0.8957 0.031 Uiso 1 1 calc R
C4 C 1.0281(6) -0.1996(4) 0.8176(4) 0.0269(9) Uani 1 1 d .
C5 C 1.1489(7) -0.1700(5) 0.7577(5) 0.0417(12) Uani 1 1 d .
H5 H 1.1935 -0.2399 0.7332 0.050 Uiso 1 1 calc R
C6 C 1.2035(9) -0.0346(6) 0.7342(6) 0.0568(17) Uani 1 1 d .
H6 H 1.2884 -0.0132 0.6970 0.068 Uiso 1 1 calc R
C7 C 1.1311(8) 0.0682(5) 0.7663(5) 0.0438(13) Uani 1 1 d .
H7 H 1.1677 0.1584 0.7505 0.053 Uiso 1 1 calc R
C8 C 0.9682(5) -0.3464(4) 0.8409(4) 0.0272(10) Uani 1 1 d .
C9 C 0.5617(6) 0.2546(5) 1.0137(5) 0.0362(11) Uani 1 1 d .
H9 H 0.5600 0.1856 0.9598 0.043 Uiso 1 1 calc R
C10 C 0.4541(7) 0.2290(5) 1.0827(5) 0.0417(13) Uani 1 1 d .
H10 H 0.3803 0.1446 1.0756 0.050 Uiso 1 1 calc R
C11 C 0.4580(6) 0.3318(5) 1.1631(5) 0.0375(11) Uani 1 1 d .
H11 H 0.3859 0.3170 1.2109 0.045 Uiso 1 1 calc R
C12 C 0.5688(6) 0.4570(5) 1.1729(4) 0.0287(10) Uani 1 1 d .
C13 C 0.6740(6) 0.4748(5) 1.0993(4) 0.0276(9) Uani 1 1 d .
H13 H 0.7491 0.5582 1.1049 0.033 Uiso 1 1 calc R
C14 C 0.5667(5) 0.5644(5) 1.2595(4) 0.0267(9) Uani 1 1 d .
C15 C 0.4709(6) 0.6918(5) 1.3638(4) 0.0278(9) Uani 1 1 d .
C16 C 0.6385(6) 0.6999(5) 1.4211(4) 0.0293(10) Uani 1 1 d .
C17 C 0.7181(7) 0.7772(6) 1.5272(5) 0.0415(12) Uani 1 1 d .
H17 H 0.8313 0.7829 1.5655 0.050 Uiso 1 1 calc R
C18 C 0.6175(8) 0.8440(6) 1.5709(5) 0.0486(14) Uani 1 1 d .
H18 H 0.6652 0.8989 1.6402 0.058 Uiso 1 1 calc R
C19 C 0.4470(8) 0.8330(6) 1.5158(5) 0.0454(13) Uani 1 1 d .
H19 H 0.3831 0.8765 1.5514 0.055 Uiso 1 1 calc R
C20 C 0.3719(7) 0.7603(6) 1.4114(5) 0.0409(12) Uani 1 1 d .
H20 H 0.2591 0.7564 1.3732 0.049 Uiso 1 1 calc R
C21 C 0.8729(6) 0.5985(5) 1.3838(4) 0.0318(10) Uani 1 1 d .
H21A H 0.9497 0.6863 1.4091 0.038 Uiso 1 1 calc R
H21B H 0.8955 0.5625 1.3149 0.038 Uiso 1 1 calc R
C22 C 0.9069(6) 0.5010(5) 1.4796(4) 0.0318(10) Uani 1 1 d .
H22A H 0.8432 0.4093 1.4507 0.038 Uiso 1 1 calc R
H22B H 0.8701 0.5294 1.5451 0.038 Uiso 1 1 calc R
N1 N 0.6707(5) 0.3762(4) 1.0208(3) 0.0272(8) Uani 1 1 d .
N2 N 0.4277(5) 0.6068(4) 1.2613(3) 0.0288(8) Uani 1 1 d .
N3 N 0.6994(5) 0.6198(4) 1.3526(3) 0.0282(8) Uani 1 1 d .
O1 O 0.9760(5) 0.2680(3) 0.8200(3) 0.0379(8) Uani 1 1 d .
O2 O 0.7911(5) 0.1208(4) 0.8819(3) 0.0436(9) Uani 1 1 d .
O3 O 0.9317(4) -0.3730(3) 0.9359(3) 0.0360(8) Uani 1 1 d .
O4 O 0.9540(5) -0.4363(3) 0.7651(3) 0.0435(9) 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'
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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O3 120.27(13) . 1_565
O1 Cd1 N1 136.38(13) . .
O3 Cd1 N1 91.71(13) 1_565 .
O1 Cd1 N2 110.20(13) . 2_667
O3 Cd1 N2 102.90(13) 1_565 2_667
N1 Cd1 N2 87.85(13) . 2_667
O1 Cd1 O4 80.93(13) . 1_565
O3 Cd1 O4 53.91(12) 1_565 1_565
N1 Cd1 O4 141.69(12) . 1_565
N2 Cd1 O4 84.77(14) 2_667 1_565
O1 Cd1 O3 74.55(13) . 2_757
O3 Cd1 O3 81.55(12) 1_565 2_757
N1 Cd1 O3 82.70(12) . 2_757
N2 Cd1 O3 169.70(12) 2_667 2_757
O4 Cd1 O3 105.21(12) 1_565 2_757
O1 Cd1 C8 101.80(14) . 1_565
O3 Cd1 C8 27.39(13) 1_565 1_565
N1 Cd1 C8 117.09(14) . 1_565
N2 Cd1 C8 92.84(14) 2_667 1_565
O4 Cd1 C8 26.58(13) 1_565 1_565
O3 Cd1 C8 95.10(12) 2_757 1_565
O2 C1 O1 123.0(4) . .
O2 C1 C2 120.8(4) . .
O1 C1 C2 116.3(4) . .
C3 C2 C7 119.1(4) . .
C3 C2 C1 121.7(4) . .
C7 C2 C1 119.2(4) . .
C2 C3 C4 120.9(4) . .
C5 C4 C3 119.8(4) . .
C5 C4 C8 119.0(4) . .
C3 C4 C8 121.1(4) . .
C4 C5 C6 119.5(5) . .
C7 C6 C5 119.9(5) . .
C2 C7 C6 120.5(5) . .
O4 C8 O3 122.5(4) . .
O4 C8 C4 118.0(4) . .
O3 C8 C4 119.5(4) . .
O4 C8 Cd1 64.9(3) . 1_545
O3 C8 Cd1 57.8(2) . 1_545
C4 C8 Cd1 173.5(3) . 1_545
N1 C9 C10 122.8(5) . .
C9 C10 C11 118.2(5) . .
C10 C11 C12 120.2(5) . .
C11 C12 C13 117.9(4) . .
C11 C12 C14 118.2(4) . .
C13 C12 C14 123.9(4) . .
N1 C13 C12 122.3(4) . .
N2 C14 N3 112.2(4) . .
N2 C14 C12 122.6(4) . .
N3 C14 C12 124.8(4) . .
C16 C15 C20 120.6(4) . .
C16 C15 N2 109.3(4) . .
C20 C15 N2 130.1(4) . .
C15 C16 N3 106.3(4) . .
C15 C16 C17 122.5(5) . .
N3 C16 C17 131.1(5) . .
C18 C17 C16 115.3(5) . .
C17 C18 C19 122.7(5) . .
C20 C19 C18 121.5(5) . .
C19 C20 C15 117.3(5) . .
N3 C21 C22 113.1(4) . .
C21 C22 C22 110.7(5) . 2_768
C13 N1 C9 118.5(4) . .
C13 N1 Cd1 126.6(3) . .
C9 N1 Cd1 114.8(3) . .
C14 N2 C15 105.5(4) . .
C14 N2 Cd1 132.6(3) . 2_667
C15 N2 Cd1 120.1(3) . 2_667
C14 N3 C16 106.6(4) . .
C14 N3 C21 129.5(4) . .
C16 N3 C21 123.9(4) . .
C1 O1 Cd1 102.8(3) . .
C8 O3 Cd1 94.8(3) . 1_545
C8 O3 Cd1 117.6(3) . 2_757
Cd1 O3 Cd1 98.45(12) 1_545 2_757
C8 O4 Cd1 88.5(3) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.209(3) .
Cd1 O3 2.329(4) 1_565
Cd1 N1 2.334(4) .
Cd1 N2 2.349(4) 2_667
Cd1 O4 2.486(4) 1_565
Cd1 O3 2.586(4) 2_757
Cd1 C8 2.744(5) 1_565
C1 O2 1.242(6) .
C1 O1 1.269(6) .
C1 C2 1.500(6) .
C2 C3 1.378(6) .
C2 C7 1.384(7) .
C3 C4 1.392(6) .
C4 C5 1.381(7) .
C4 C8 1.505(6) .
C5 C6 1.395(8) .
C6 C7 1.388(8) .
C8 O4 1.228(6) .
C8 O3 1.267(6) .
C8 Cd1 2.744(5) 1_545
C9 N1 1.355(6) .
C9 C10 1.369(7) .
C10 C11 1.383(7) .
C11 C12 1.386(7) .
C12 C13 1.393(7) .
C12 C14 1.482(6) .
C13 N1 1.338(6) .
C14 N2 1.325(6) .
C14 N3 1.364(6) .
C15 C16 1.379(6) .
C15 C20 1.396(7) .
C15 N2 1.398(6) .
C16 N3 1.390(6) .
C16 C17 1.398(7) .
C17 C18 1.370(8) .
C18 C19 1.391(8) .
C19 C20 1.358(8) .
C21 N3 1.467(6) .
C21 C22 1.512(6) .
C22 C22 1.517(9) 2_768
N2 Cd1 2.349(4) 2_667
O3 Cd1 2.329(4) 1_545
O3 Cd1 2.586(4) 2_757
O4 Cd1 2.486(4) 1_545
