#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:22 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180416 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/85/7208564.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_7208564
loop_
_publ_author_name
'Cheng, Hong-Jian'
'Li, Hong-Xi'
'Ren, Zhi-Gang'
'Lü, Chun-Ning'
'Shi, Jing'
'Lang, Jian-Ping'
_publ_section_title
;
 Substituted groups-directed assembly of Cd(ii) coordination polymers
 based on 5-R-1,3-benzenedicarboxylate and
 4,4'-bis(1-imidazolyl)bibenzene: syntheses, structures and
 photoluminescent properties
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              6064
_journal_paper_doi               10.1039/c2ce25677k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C26 H18 Cd N4 O4'
_chemical_formula_sum            'C26 H18 Cd N4 O4'
_chemical_formula_weight         562.84
_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                 100.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.762(2)
_cell_length_b                   13.486(3)
_cell_length_c                   16.804(3)
_cell_measurement_reflns_used    7143
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0222
_cell_volume                     2178.4(8)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23311
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.9026
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.110
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0608
_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)+(0.0397P)²+4.7444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                3712
_reflns_number_total             4973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25677k.txt
_cod_data_source_block           '[Cd(1,3-BDC)(bimb)]'
_cod_original_cell_volume        2178.3(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7208564
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
C1 C 0.1099(6) 0.3590(4) 0.9510(3) 0.0449(14) Uani 1 1 d .
H1A H 0.0860 0.3655 1.0020 0.054 Uiso 1 1 calc R
C2 C 0.0189(6) 0.3610(4) 0.8807(3) 0.0444(14) Uani 1 1 d .
H2A H -0.0771 0.3688 0.8743 0.053 Uiso 1 1 calc R
C3 C 0.2303(5) 0.3418(4) 0.8574(3) 0.0368(12) Uani 1 1 d .
H3A H 0.3053 0.3346 0.8305 0.044 Uiso 1 1 calc R
C4 C 0.0508(5) 0.3475(4) 0.7342(3) 0.0335(11) Uani 1 1 d .
C5 C -0.0876(5) 0.3608(4) 0.7013(3) 0.0357(12) Uani 1 1 d .
H5A H -0.1536 0.3684 0.7346 0.043 Uiso 1 1 calc R
C6 C -0.1273(5) 0.3625(4) 0.6177(3) 0.0365(12) Uani 1 1 d .
H6A H -0.2209 0.3700 0.5957 0.044 Uiso 1 1 calc R
C7 C -0.0316(5) 0.3533(4) 0.5666(3) 0.0343(11) Uani 1 1 d .
C8 C 0.1051(6) 0.3368(5) 0.6012(3) 0.0531(17) Uani 1 1 d .
H8A H 0.1711 0.3282 0.5680 0.064 Uiso 1 1 calc R
C9 C 0.1464(6) 0.3329(5) 0.6844(3) 0.0532(17) Uani 1 1 d .
H9A H 0.2389 0.3203 0.7064 0.064 Uiso 1 1 calc R
C10 C -0.0734(5) 0.3595(4) 0.4772(3) 0.0343(12) Uani 1 1 d .
C11 C -0.2081(6) 0.3342(5) 0.4390(3) 0.0464(15) Uani 1 1 d .
H11A H -0.2730 0.3135 0.4700 0.056 Uiso 1 1 calc R
C12 C -0.2458(6) 0.3396(5) 0.3559(3) 0.0511(16) Uani 1 1 d .
H12A H -0.3356 0.3222 0.3317 0.061 Uiso 1 1 calc R
C13 C -0.1526(5) 0.3704(4) 0.3088(3) 0.0332(12) Uani 1 1 d .
C14 C -0.0186(5) 0.3952(4) 0.3449(3) 0.0406(13) Uani 1 1 d .
H14A H 0.0458 0.4157 0.3135 0.049 Uiso 1 1 calc R
C15 C 0.0188(5) 0.3894(4) 0.4282(3) 0.0391(13) Uani 1 1 d .
H15A H 0.1091 0.4063 0.4519 0.047 Uiso 1 1 calc R
C16 C -0.1138(6) 0.4007(5) 0.1656(3) 0.0448(14) Uani 1 1 d .
H16A H -0.0190 0.4147 0.1748 0.054 Uiso 1 1 calc R
C17 C -0.1994(6) 0.3991(5) 0.0936(3) 0.0459(14) Uani 1 1 d .
H17A H -0.1729 0.4129 0.0442 0.055 Uiso 1 1 calc R
C18 C -0.3234(5) 0.3625(4) 0.1817(3) 0.0377(13) Uani 1 1 d .
H18A H -0.3990 0.3458 0.2058 0.045 Uiso 1 1 calc R
C19 C 0.4784(5) 0.1716(4) 1.0967(3) 0.0316(11) Uani 1 1 d .
C20 C 0.5867(5) 0.0542(4) 1.3824(3) 0.0367(12) Uani 1 1 d .
C21 C 0.5267(5) 0.0895(4) 1.1546(3) 0.0314(11) Uani 1 1 d .
C22 C 0.5358(5) 0.1063(4) 1.2369(3) 0.0293(11) Uani 1 1 d .
H22A H 0.5052 0.1666 1.2541 0.035 Uiso 1 1 calc R
C23 C 0.5887(5) 0.0367(4) 1.2937(3) 0.0317(11) Uani 1 1 d .
C24 C 0.6355(6) -0.0536(4) 1.2677(3) 0.0405(13) Uani 1 1 d .
H24A H 0.6735 -0.1010 1.3054 0.049 Uiso 1 1 calc R
C25 C 0.6255(6) -0.0723(4) 1.1863(3) 0.0466(14) Uani 1 1 d .
H25A H 0.6549 -0.1330 1.1691 0.056 Uiso 1 1 calc R
C26 C 0.5718(6) -0.0010(4) 1.1297(3) 0.0392(13) Uani 1 1 d .
H26A H 0.5660 -0.0140 1.0749 0.047 Uiso 1 1 calc R
N1 N 0.2415(5) 0.3462(3) 0.9366(2) 0.0387(10) Uani 1 1 d .
N2 N 0.0967(4) 0.3489(3) 0.8202(2) 0.0335(9) Uani 1 1 d .
N3 N -0.3309(5) 0.3743(3) 0.1036(2) 0.0387(11) Uani 1 1 d .
N4 N -0.1936(4) 0.3776(3) 0.2230(2) 0.0335(10) Uani 1 1 d .
O1 O 0.4203(3) 0.2460(3) 1.12263(19) 0.0346(8) Uani 1 1 d .
O2 O 0.5035(4) 0.1674(3) 1.0261(2) 0.0458(10) Uani 1 1 d .
O3 O 0.5411(4) 0.1375(3) 1.4002(2) 0.0428(9) Uani 1 1 d .
O4 O 0.6290(4) -0.0123(3) 1.4324(2) 0.0504(10) Uani 1 1 d .
Cd1 Cd 0.45987(4) 0.34864(3) 1.01673(2) 0.03198(15) 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
C2 C1 N1 110.2(5) . .
C2 C1 H1A 124.9 . .
N1 C1 H1A 124.9 . .
C1 C2 N2 106.3(5) . .
C1 C2 H2A 126.9 . .
N2 C2 H2A 126.9 . .
N1 C3 N2 111.7(5) . .
N1 C3 H3A 124.2 . .
N2 C3 H3A 124.2 . .
C9 C4 C5 119.8(5) . .
C9 C4 N2 119.3(4) . .
C5 C4 N2 120.9(4) . .
C4 C5 C6 119.2(5) . .
C4 C5 H5A 120.4 . .
C6 C5 H5A 120.4 . .
C7 C6 C5 121.8(5) . .
C7 C6 H6A 119.1 . .
C5 C6 H6A 119.1 . .
C8 C7 C6 117.5(5) . .
C8 C7 C10 120.7(5) . .
C6 C7 C10 121.8(4) . .
C7 C8 C9 121.5(5) . .
C7 C8 H8A 119.3 . .
C9 C8 H8A 119.3 . .
C4 C9 C8 120.0(5) . .
C4 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C15 C10 C11 117.1(5) . .
C15 C10 C7 121.7(5) . .
C11 C10 C7 121.3(5) . .
C12 C11 C10 120.9(5) . .
C12 C11 H11A 119.6 . .
C10 C11 H11A 119.6 . .
C13 C12 C11 120.8(5) . .
C13 C12 H12A 119.6 . .
C11 C12 H12A 119.6 . .
C12 C13 C14 119.5(5) . .
C12 C13 N4 120.4(4) . .
C14 C13 N4 120.1(5) . .
C13 C14 C15 119.4(5) . .
C13 C14 H14A 120.3 . .
C15 C14 H14A 120.3 . .
C10 C15 C14 122.3(5) . .
C10 C15 H15A 118.9 . .
C14 C15 H15A 118.9 . .
C17 C16 N4 106.7(5) . .
C17 C16 H16A 126.6 . .
N4 C16 H16A 126.6 . .
C16 C17 N3 110.0(5) . .
C16 C17 H17A 125.0 . .
N3 C17 H17A 125.0 . .
N3 C18 N4 112.4(5) . .
N3 C18 H18A 123.8 . .
N4 C18 H18A 123.8 . .
O2 C19 O1 122.3(5) . .
O2 C19 C21 119.4(5) . .
O1 C19 C21 118.2(4) . .
O2 C19 Cd1 65.2(3) . .
O1 C19 Cd1 58.8(2) . .
C21 C19 Cd1 162.7(3) . .
O4 C20 O3 124.6(5) . .
O4 C20 C23 119.4(5) . .
O3 C20 C23 116.0(5) . .
C26 C21 C22 118.4(5) . .
C26 C21 C19 122.4(4) . .
C22 C21 C19 119.0(5) . .
C23 C22 C21 122.1(5) . .
C23 C22 H22A 119.0 . .
C21 C22 H22A 119.0 . .
C22 C23 C24 118.9(4) . .
C22 C23 C20 120.6(5) . .
C24 C23 C20 120.3(5) . .
C25 C24 C23 119.9(5) . .
C25 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C24 C25 C26 120.4(5) . .
C24 C25 H25A 119.8 . .
C26 C25 H25A 119.8 . .
C21 C26 C25 120.3(5) . .
C21 C26 H26A 119.9 . .
C25 C26 H26A 119.9 . .
C3 N1 C1 105.7(4) . .
C3 N1 Cd1 119.6(4) . .
C1 N1 Cd1 134.3(3) . .
C3 N2 C2 106.2(4) . .
C3 N2 C4 125.0(4) . .
C2 N2 C4 128.9(4) . .
C18 N3 C17 105.3(4) . .
C18 N3 Cd1 120.1(4) . 1_454
C17 N3 Cd1 134.6(3) . 1_454
C18 N4 C16 105.5(4) . .
C18 N4 C13 125.6(4) . .
C16 N4 C13 128.9(4) . .
C19 O1 Cd1 93.7(3) . .
C19 O2 Cd1 87.4(3) . .
C20 O3 Cd1 118.2(3) . 4_566
C20 O4 Cd1 137.4(4) . 2_647
O3 Cd1 O4 118.09(14) 4_565 2_657
O3 Cd1 N1 85.62(15) 4_565 .
O4 Cd1 N1 81.84(15) 2_657 .
O3 Cd1 N3 97.49(15) 4_565 1_656
O4 Cd1 N3 89.57(15) 2_657 1_656
N1 Cd1 N3 171.33(16) . 1_656
O3 Cd1 O1 147.48(13) 4_565 .
O4 Cd1 O1 94.42(13) 2_657 .
N1 Cd1 O1 100.17(14) . .
N3 Cd1 O1 81.58(14) 1_656 .
O3 Cd1 O2 93.14(13) 4_565 .
O4 Cd1 O2 148.63(13) 2_657 .
N1 Cd1 O2 98.83(15) . .
N3 Cd1 O2 89.11(15) 1_656 .
O1 Cd1 O2 54.42(12) . .
O3 Cd1 C19 119.95(15) 4_565 .
O4 Cd1 C19 121.91(15) 2_657 .
N1 Cd1 C19 104.44(15) . .
N3 Cd1 C19 81.08(15) 1_656 .
O1 Cd1 C19 27.57(13) . .
O2 Cd1 C19 27.32(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.349(7) .
C1 N1 1.360(7) .
C1 H1A 0.9300 .
C2 N2 1.381(7) .
C2 H2A 0.9300 .
C3 N1 1.318(6) .
C3 N2 1.348(6) .
C3 H3A 0.9300 .
C4 C9 1.372(7) .
C4 C5 1.379(7) .
C4 N2 1.437(6) .
C5 C6 1.390(7) .
C5 H5A 0.9300 .
C6 C7 1.381(7) .
C6 H6A 0.9300 .
C7 C8 1.377(7) .
C7 C10 1.488(7) .
C8 C9 1.387(7) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 C15 1.382(7) .
C10 C11 1.400(7) .
C11 C12 1.383(7) .
C11 H11A 0.9300 .
C12 C13 1.370(8) .
C12 H12A 0.9300 .
C13 C14 1.383(7) .
C13 N4 1.430(6) .
C14 C15 1.386(7) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.346(7) .
C16 N4 1.378(7) .
C16 H16A 0.9300 .
C17 N3 1.365(7) .
C17 H17A 0.9300 .
C18 N3 1.310(6) .
C18 N4 1.350(6) .
C18 H18A 0.9300 .
C19 O2 1.254(6) .
C19 O1 1.266(6) .
C19 C21 1.495(7) .
C19 Cd1 2.730(5) .
C20 O4 1.249(6) .
C20 O3 1.263(6) .
C20 C23 1.514(7) .
C21 C26 1.387(7) .
C21 C22 1.388(6) .
C22 C23 1.374(7) .
C22 H22A 0.9300 .
C23 C24 1.396(7) .
C24 C25 1.378(7) .
C24 H24A 0.9300 .
C25 C26 1.389(7) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
N1 Cd1 2.314(4) .
N3 Cd1 2.320(4) 1_454
O1 Cd1 2.339(3) .
O2 Cd1 2.482(4) .
O3 Cd1 2.245(3) 4_566
O4 Cd1 2.293(4) 2_647
Cd1 O3 2.245(3) 4_565
Cd1 O4 2.293(4) 2_657
Cd1 N3 2.320(4) 1_656
