#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:22:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180426 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/95/7209565.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_7209565
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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.346(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3800(14)
_cell_length_b                   20.837(4)
_cell_length_c                   11.227(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1922.1(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 0.887
_diffrn_measured_fraction_theta_max 0.887
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12001
_diffrn_reflns_theta_full        29.78
_diffrn_reflns_theta_max         29.78
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.8080
_exptl_absorpt_correction_T_min  0.7662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0357
_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)+(0.0291P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                3018
_reflns_number_total             4878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00009e.txt
_cod_data_source_block           7
_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_cell_volume        1922.0(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7209565
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cd1 Cd 0.16955(3) 0.063399(11) 0.124847(18) 0.02997(8) Uani 1 1 d .
C1 C 0.0727(3) -0.06916(16) 0.1348(3) 0.0299(7) Uani 1 1 d .
C2 C 0.0303(4) -0.13384(15) 0.1814(3) 0.0295(7) Uani 1 1 d .
C3 C -0.0576(4) -0.13795(15) 0.2727(3) 0.0348(8) Uani 1 1 d .
H3 H -0.0903 -0.1005 0.3060 0.042 Uiso 1 1 calc R
C4 C -0.0976(4) -0.19617(16) 0.3154(3) 0.0359(8) Uani 1 1 d .
H4 H -0.1612 -0.1977 0.3745 0.043 Uiso 1 1 calc R
C5 C -0.0448(4) -0.25237(15) 0.2717(2) 0.0300(7) Uani 1 1 d .
C6 C 0.0465(4) -0.24859(16) 0.1810(3) 0.0397(8) Uani 1 1 d .
H6 H 0.0855 -0.2859 0.1515 0.048 Uiso 1 1 calc R
C7 C 0.0799(4) -0.18973(16) 0.1345(3) 0.0369(8) Uani 1 1 d .
H7 H 0.1362 -0.1879 0.0710 0.044 Uiso 1 1 calc R
C8 C -0.0891(4) -0.31632(16) 0.3174(3) 0.0342(8) Uani 1 1 d .
C9 C 0.4013(4) 0.11663(17) -0.0436(3) 0.0398(8) Uani 1 1 d .
H9 H 0.3939 0.1511 0.0077 0.048 Uiso 1 1 calc R
C10 C 0.4946(5) 0.12317(18) -0.1304(3) 0.0480(9) Uani 1 1 d .
H10 H 0.5484 0.1616 -0.1380 0.058 Uiso 1 1 calc R
C11 C 0.5080(4) 0.07233(17) -0.2065(3) 0.0407(8) Uani 1 1 d .
H11 H 0.5716 0.0758 -0.2653 0.049 Uiso 1 1 calc R
C12 C 0.4256(4) 0.01643(15) -0.1937(3) 0.0288(7) Uani 1 1 d .
C13 C 0.3321(4) 0.01353(15) -0.1038(2) 0.0301(7) Uani 1 1 d .
H13 H 0.2758 -0.0241 -0.0951 0.036 Uiso 1 1 calc R
C14 C 0.4406(4) -0.03893(15) -0.2736(2) 0.0294(7) Uani 1 1 d .
C15 C 0.5425(4) -0.11254(15) -0.3709(2) 0.0315(7) Uani 1 1 d .
C16 C 0.6401(4) -0.15524(17) -0.4210(3) 0.0405(8) Uani 1 1 d .
H16 H 0.7528 -0.1545 -0.3971 0.049 Uiso 1 1 calc R
C17 C 0.5649(5) -0.19836(18) -0.5066(3) 0.0456(9) Uani 1 1 d .
H17 H 0.6276 -0.2281 -0.5387 0.055 Uiso 1 1 calc R
C18 C 0.3977(5) -0.19840(18) -0.5459(3) 0.0485(9) Uani 1 1 d .
H18 H 0.3508 -0.2281 -0.6043 0.058 Uiso 1 1 calc R
C19 C 0.3000(4) -0.15624(18) -0.5015(3) 0.0458(9) Uani 1 1 d .
H19 H 0.1878 -0.1561 -0.5290 0.055 Uiso 1 1 calc R
C20 C 0.3757(4) -0.11325(16) -0.4130(3) 0.0343(7) Uani 1 1 d .
C21 C 0.1403(4) -0.04653(17) -0.3742(3) 0.0373(8) Uani 1 1 d .
H21A H 0.1191 -0.0225 -0.3049 0.045 Uiso 1 1 calc R
H21B H 0.0733 -0.0848 -0.3822 0.045 Uiso 1 1 calc R
C22 C 0.0913(4) -0.00622(16) -0.4869(3) 0.0350(8) Uani 1 1 d .
H22A H 0.1211 -0.0282 -0.5556 0.042 Uiso 1 1 calc R
H22B H 0.1490 0.0344 -0.4762 0.042 Uiso 1 1 calc R
N1 N 0.3204(3) 0.06260(13) -0.0298(2) 0.0304(5) Uani 1 1 d .
N2 N 0.5821(3) -0.06548(13) -0.2811(2) 0.0310(6) Uani 1 1 d .
N3 N 0.3123(3) -0.06566(13) -0.3504(2) 0.0319(6) Uani 1 1 d .
O1 O 0.0864(3) -0.06437(11) 0.02726(18) 0.0423(5) Uani 1 1 d .
O2 O 0.0915(3) -0.02418(11) 0.2098(2) 0.0428(6) Uani 1 1 d .
O3 O -0.0258(3) -0.36542(11) 0.2818(2) 0.0470(6) Uani 1 1 d .
O4 O -0.1906(3) -0.31885(11) 0.38423(19) 0.0443(6) 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
O2 Cd1 O3 96.31(9) . 2
O2 Cd1 N1 124.17(9) . .
O3 Cd1 N1 138.90(9) 2 .
O2 Cd1 N2 89.28(9) . 3_655
O3 Cd1 N2 96.35(9) 2 3_655
N1 Cd1 N2 91.41(8) . 3_655
O2 Cd1 O4 150.15(8) . 2
O3 Cd1 O4 54.71(8) 2 2
N1 Cd1 O4 85.58(8) . 2
N2 Cd1 O4 87.38(9) 3_655 2
O2 Cd1 O1 90.84(8) . 3
O3 Cd1 O1 81.22(8) 2 3
N1 Cd1 O1 90.53(8) . 3
N2 Cd1 O1 177.56(8) 3_655 3
O4 Cd1 O1 91.30(8) 2 3
O2 Cd1 C8 123.40(10) . 2
O3 Cd1 C8 27.46(9) 2 2
N1 Cd1 C8 112.38(10) . 2
N2 Cd1 C8 91.64(9) 3_655 2
O4 Cd1 C8 27.26(9) 2 2
O1 Cd1 C8 86.26(9) 3 2
O1 C1 O2 125.0(3) . .
O1 C1 C2 118.8(3) . .
O2 C1 C2 116.2(3) . .
C7 C2 C3 118.6(3) . .
C7 C2 C1 120.8(3) . .
C3 C2 C1 120.6(3) . .
C4 C3 C2 121.3(3) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 120.7(3) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 118.3(3) . .
C4 C5 C8 121.0(3) . .
C6 C5 C8 120.6(3) . .
C7 C6 C5 120.5(3) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C2 C7 C6 120.5(3) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
O4 C8 O3 122.8(3) . .
O4 C8 C5 119.3(3) . .
O3 C8 C5 117.9(3) . .
O4 C8 Cd1 65.37(17) . 2_545
O3 C8 Cd1 57.42(17) . 2_545
C5 C8 Cd1 173.8(2) . 2_545
N1 C9 C10 122.6(3) . .
N1 C9 H9 118.7 . .
C10 C9 H9 118.7 . .
C9 C10 C11 119.4(3) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C12 C11 C10 118.9(3) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C11 C12 C13 118.4(3) . .
C11 C12 C14 119.5(3) . .
C13 C12 C14 122.0(3) . .
N1 C13 C12 122.5(3) . .
N1 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
N2 C14 N3 113.2(3) . .
N2 C14 C12 123.1(3) . .
N3 C14 C12 123.6(3) . .
C20 C15 N2 109.5(3) . .
C20 C15 C16 119.1(3) . .
N2 C15 C16 131.4(3) . .
C17 C16 C15 118.2(3) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
C16 C17 C18 121.3(3) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C19 C18 C17 121.8(3) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C18 C19 C20 117.0(3) . .
C18 C19 H19 121.5 . .
C20 C19 H19 121.5 . .
N3 C20 C15 106.4(3) . .
N3 C20 C19 131.1(3) . .
C15 C20 C19 122.5(3) . .
N3 C21 C22 113.6(2) . .
N3 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
N3 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C21 C22 C22 110.8(3) . 3_554
C21 C22 H22A 109.5 . .
C22 C22 H22A 109.5 3_554 .
C21 C22 H22B 109.5 . .
C22 C22 H22B 109.5 3_554 .
H22A C22 H22B 108.1 . .
C13 N1 C9 118.2(3) . .
C13 N1 Cd1 125.8(2) . .
C9 N1 Cd1 116.1(2) . .
C14 N2 C15 104.5(2) . .
C14 N2 Cd1 126.37(19) . 3_655
C15 N2 Cd1 125.26(19) . 3_655
C14 N3 C20 106.4(2) . .
C14 N3 C21 129.0(3) . .
C20 N3 C21 124.4(3) . .
C1 O1 Cd1 116.19(19) . 3
C1 O2 Cd1 109.63(19) . .
C8 O3 Cd1 95.12(19) . 2_545
C8 O4 Cd1 87.4(2) . 2_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.217(2) .
Cd1 O3 2.290(2) 2
Cd1 N1 2.340(2) .
Cd1 N2 2.444(2) 3_655
Cd1 O4 2.463(2) 2
Cd1 O1 2.465(2) 3
Cd1 C8 2.707(3) 2
C1 O1 1.239(3) .
C1 O2 1.249(4) .
C1 C2 1.513(4) .
C2 C7 1.376(4) .
C2 C3 1.378(4) .
C3 C4 1.370(4) .
C3 H3 0.9300 .
C4 C5 1.376(4) .
C4 H4 0.9300 .
C5 C6 1.391(4) .
C5 C8 1.500(4) .
C6 C7 1.383(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O4 1.241(4) .
C8 O3 1.253(4) .
C8 Cd1 2.707(3) 2_545
C9 N1 1.339(4) .
C9 C10 1.372(4) .
C9 H9 0.9300 .
C10 C11 1.379(5) .
C10 H10 0.9300 .
C11 C12 1.375(5) .
C11 H11 0.9300 .
C12 C13 1.396(4) .
C12 C14 1.482(4) .
C13 N1 1.333(4) .
C13 H13 0.9300 .
C14 N2 1.326(4) .
C14 N3 1.358(4) .
C15 C20 1.385(4) .
C15 N2 1.399(4) .
C15 C16 1.399(4) .
C16 C17 1.374(5) .
C16 H16 0.9300 .
C17 C18 1.384(5) .
C17 H17 0.9300 .
C18 C19 1.361(5) .
C18 H18 0.9300 .
C19 C20 1.394(5) .
C19 H19 0.9300 .
C20 N3 1.381(4) .
C21 N3 1.468(4) .
C21 C22 1.508(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C22 1.522(6) 3_554
C22 H22A 0.9700 .
C22 H22B 0.9700 .
N2 Cd1 2.444(2) 3_655
O1 Cd1 2.465(2) 3
O3 Cd1 2.290(2) 2_545
O4 Cd1 2.463(2) 2_545
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
O1 C1 C2 C7 31.1(4) . .
O2 C1 C2 C7 -148.9(3) . .
O1 C1 C2 C3 -149.6(3) . .
O2 C1 C2 C3 30.5(4) . .
C7 C2 C3 C4 -1.0(5) . .
C1 C2 C3 C4 179.6(3) . .
C2 C3 C4 C5 2.9(5) . .
C3 C4 C5 C6 -1.6(5) . .
C3 C4 C5 C8 -179.6(3) . .
C4 C5 C6 C7 -1.4(5) . .
C8 C5 C6 C7 176.5(3) . .
C3 C2 C7 C6 -2.1(5) . .
C1 C2 C7 C6 177.3(3) . .
C5 C6 C7 C2 3.3(5) . .
C4 C5 C8 O4 8.8(5) . .
C6 C5 C8 O4 -169.1(3) . .
C4 C5 C8 O3 -173.9(3) . .
C6 C5 C8 O3 8.2(4) . .
C4 C5 C8 Cd1 146(2) . 2_545
C6 C5 C8 Cd1 -32(2) . 2_545
N1 C9 C10 C11 -0.6(5) . .
C9 C10 C11 C12 0.6(5) . .
C10 C11 C12 C13 -0.2(5) . .
C10 C11 C12 C14 -179.2(3) . .
C11 C12 C13 N1 -0.3(4) . .
C14 C12 C13 N1 178.6(3) . .
C11 C12 C14 N2 57.2(4) . .
C13 C12 C14 N2 -121.8(3) . .
C11 C12 C14 N3 -119.7(3) . .
C13 C12 C14 N3 61.3(4) . .
C20 C15 C16 C17 -2.9(5) . .
N2 C15 C16 C17 177.7(3) . .
C15 C16 C17 C18 2.3(5) . .
C16 C17 C18 C19 -0.4(6) . .
C17 C18 C19 C20 -0.8(5) . .
N2 C15 C20 N3 1.1(3) . .
C16 C15 C20 N3 -178.5(3) . .
N2 C15 C20 C19 -178.7(3) . .
C16 C15 C20 C19 1.8(5) . .
C18 C19 C20 N3 -179.6(3) . .
C18 C19 C20 C15 0.1(5) . .
N3 C21 C22 C22 174.3(3) . 3_554
C12 C13 N1 C9 0.3(4) . .
C12 C13 N1 Cd1 -179.5(2) . .
C10 C9 N1 C13 0.1(5) . .
C10 C9 N1 Cd1 -180.0(3) . .
O2 Cd1 N1 C13 20.8(3) . .
O3 Cd1 N1 C13 -147.8(2) 2 .
N2 Cd1 N1 C13 110.9(2) 3_655 .
O4 Cd1 N1 C13 -161.8(2) 2 .
O1 Cd1 N1 C13 -70.6(2) 3 .
C8 Cd1 N1 C13 -156.7(2) 2 .
O2 Cd1 N1 C9 -159.1(2) . .
O3 Cd1 N1 C9 32.3(3) 2 .
N2 Cd1 N1 C9 -69.0(2) 3_655 .
O4 Cd1 N1 C9 18.3(2) 2 .
O1 Cd1 N1 C9 109.5(2) 3 .
C8 Cd1 N1 C9 23.4(2) 2 .
N3 C14 N2 C15 0.8(3) . .
C12 C14 N2 C15 -176.3(3) . .
N3 C14 N2 Cd1 -157.74(19) . 3_655
C12 C14 N2 Cd1 25.1(4) . 3_655
C20 C15 N2 C14 -1.1(3) . .
C16 C15 N2 C14 178.3(3) . .
C20 C15 N2 Cd1 157.7(2) . 3_655
C16 C15 N2 Cd1 -22.8(5) . 3_655
N2 C14 N3 C20 -0.2(3) . .
C12 C14 N3 C20 177.0(3) . .
N2 C14 N3 C21 -175.3(3) . .
C12 C14 N3 C21 1.9(5) . .
C15 C20 N3 C14 -0.5(3) . .
C19 C20 N3 C14 179.2(3) . .
C15 C20 N3 C21 174.9(3) . .
C19 C20 N3 C21 -5.4(5) . .
C22 C21 N3 C14 98.4(3) . .
C22 C21 N3 C20 -75.9(4) . .
O2 C1 O1 Cd1 -104.6(3) . 3
C2 C1 O1 Cd1 75.5(3) . 3
O1 C1 O2 Cd1 -4.0(4) . .
C2 C1 O2 Cd1 176.0(2) . .
O3 Cd1 O2 C1 143.2(2) 2 .
N1 Cd1 O2 C1 -29.3(2) . .
N2 Cd1 O2 C1 -120.5(2) 3_655 .
O4 Cd1 O2 C1 156.03(19) 2 .
O1 Cd1 O2 C1 61.9(2) 3 .
C8 Cd1 O2 C1 148.0(2) 2 .
O4 C8 O3 Cd1 1.9(3) . 2_545
C5 C8 O3 Cd1 -175.3(2) . 2_545
O3 C8 O4 Cd1 -1.7(3) . 2_545
C5 C8 O4 Cd1 175.4(3) . 2_545
