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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/75/1517573.cif $
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#
# 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_1517573
loop_
_publ_author_name
'Lu Liu'
'Yanhua Liu'
'Gang Han'
'Dongqing Wu'
'Hongwei Hou'
'Yaoting Fan'
_publ_section_title
;
 A series of 2D coordination complexes constructed from a flexible
 bis(methylbenzimidazole) ligand and different dicarboxylates
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              25
_journal_page_last               34
_journal_volume                  403
_journal_year                    2013
_chemical_formula_moiety         'C28 H34 Cd N4 O4'
_chemical_formula_sum            'C28 H34 Cd N4 O4'
_chemical_formula_weight         602.99
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2186(18)
_cell_length_b                   17.128(3)
_cell_length_c                   17.041(3)
_cell_measurement_temperature    566(2)
_cell_volume                     2690.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15287
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.8481
_exptl_absorpt_correction_T_min  0.8216
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.893
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2369
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.170
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0941P)²+19.0528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                2106
_reflns_number_total             2369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-403-25-34-3.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall     '-P 2n 2ab '
_cod_original_sg_symbol_H-M      ' P b c n'
_cod_database_code               1517573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.5000 0.323689(12) 0.2500 0.03789(6) Uani 1 2 d S
N1 N 0.5716(2) 0.23449(10) 0.15790(10) 0.0423(5) Uani 1 1 d .
N2 N 0.7141(2) 0.16703(11) 0.07831(11) 0.0483(6) Uani 1 1 d .
C1 C 0.0692(4) 0.5170(3) 0.2518(2) 0.1065(9) Uani 1 1 d U
H1A H 0.0875 0.4890 0.3002 0.128 Uiso 1 1 calc R
H1B H 0.0907 0.5711 0.2638 0.128 Uiso 1 1 calc R
C2 C 0.1913(3) 0.4945(2) 0.20380(18) 0.0905(8) Uani 1 1 d U
H2A H 0.2546 0.5397 0.2012 0.109 Uiso 1 1 calc R
H2B H 0.1537 0.4867 0.1512 0.109 Uiso 1 1 calc R
C3 C 0.2847(3) 0.42725(17) 0.22075(16) 0.0673(7) Uani 1 1 d U
C4 C 0.8324(3) 0.22761(17) 0.19474(16) 0.0644(9) Uani 1 1 d .
H4A H 0.8025 0.2594 0.2382 0.097 Uiso 1 1 calc R
H4B H 0.9048 0.2548 0.1649 0.097 Uiso 1 1 calc R
H4C H 0.8721 0.1795 0.2140 0.097 Uiso 1 1 calc R
C5 C 0.7062(3) 0.21094(13) 0.14429(13) 0.0458(7) Uani 1 1 d .
C6 C 0.4863(2) 0.20402(12) 0.09748(13) 0.0381(6) Uani 1 1 d .
C7 C 0.3411(3) 0.20909(13) 0.08138(14) 0.0474(7) Uani 1 1 d .
H7 H 0.2790 0.2363 0.1146 0.057 Uiso 1 1 calc R
C8 C 0.2893(3) 0.17316(13) 0.01530(16) 0.0579(8) Uani 1 1 d .
H8 H 0.1908 0.1763 0.0039 0.069 Uiso 1 1 calc R
C9 C 0.3795(3) 0.13244(15) -0.03476(16) 0.0628(8) Uani 1 1 d .
H9 H 0.3397 0.1083 -0.0787 0.075 Uiso 1 1 calc R
C10 C 0.5267(3) 0.12631(15) -0.02183(15) 0.0610(9) Uani 1 1 d .
H10 H 0.5880 0.1001 -0.0563 0.073 Uiso 1 1 calc R
C11 C 0.5776(3) 0.16193(12) 0.04611(14) 0.0450(7) Uani 1 1 d .
C12 C 0.8461(3) 0.13063(14) 0.04493(15) 0.0569(8) Uani 1 1 d .
H12A H 0.9307 0.1605 0.0606 0.068 Uiso 1 1 calc R
H12B H 0.8406 0.1315 -0.0119 0.068 Uiso 1 1 calc R
C13 C 0.8619(3) 0.04796(15) 0.07253(17) 0.0764(10) Uani 1 1 d .
H13A H 0.7780 0.0185 0.0552 0.092 Uiso 1 1 calc R
H13B H 0.8620 0.0476 0.1294 0.092 Uiso 1 1 calc R
C14 C 0.9987(3) 0.00666(18) 0.04365(16) 0.0677(8) Uani 1 1 d .
H14A H 1.0826 0.0376 0.0582 0.081 Uiso 1 1 calc R
H14B H 1.0067 -0.0433 0.0700 0.081 Uiso 1 1 calc R
O1 O 0.31261(19) 0.37805(10) 0.16943(10) 0.0598(5) Uani 1 1 d .
O2 O 0.6652(2) 0.42050(11) 0.21125(11) 0.0739(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
N1 Cd1 N1 96.20(9) . 3_655
N1 Cd1 O2 95.25(7) . .
N1 Cd1 O2 148.48(7) 3_655 .
N1 Cd1 O2 148.48(7) . 3_655
N1 Cd1 O2 95.25(7) 3_655 3_655
O2 Cd1 O2 90.06(10) . 3_655
N1 Cd1 O1 116.41(6) . 3_655
N1 Cd1 O1 94.27(6) 3_655 3_655
O2 Cd1 O1 54.44(6) . 3_655
O2 Cd1 O1 91.84(7) 3_655 3_655
N1 Cd1 O1 94.27(6) . .
N1 Cd1 O1 116.41(6) 3_655 .
O2 Cd1 O1 91.84(7) . .
O2 Cd1 O1 54.44(6) 3_655 .
O1 Cd1 O1 134.24(8) 3_655 .
N1 Cd1 C3 110.62(8) . 3_655
N1 Cd1 C3 121.51(8) 3_655 3_655
O2 Cd1 C3 27.53(7) . 3_655
O2 Cd1 C3 87.77(8) 3_655 3_655
O1 Cd1 C3 27.28(7) 3_655 3_655
O1 Cd1 C3 112.31(7) . 3_655
C5 N1 C6 106.52(18) . .
C5 N1 Cd1 126.42(15) . .
C6 N1 Cd1 126.36(14) . .
C5 N2 C11 108.51(19) . .
C5 N2 C12 126.6(2) . .
C11 N2 C12 124.88(19) . .
C1 C1 C2 138.8(4) 3 .
C1 C1 H1A 102.4 3 .
C2 C1 H1A 102.4 . .
C1 C1 H1B 102.4 3 .
C2 C1 H1B 102.4 . .
H1A C1 H1B 104.9 . .
C1 C2 C3 123.8(3) . .
C1 C2 H2A 106.4 . .
C3 C2 H2A 106.4 . .
C1 C2 H2B 106.4 . .
C3 C2 H2B 106.4 . .
H2A C2 H2B 106.5 . .
O1 C3 O2 120.8(3) . 3_655
O1 C3 C2 121.1(3) . .
O2 C3 C2 118.1(3) 3_655 .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C5 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 N2 111.4(2) . .
N1 C5 C4 125.3(2) . .
N2 C5 C4 123.3(2) . .
C7 C6 N1 132.4(2) . .
C7 C6 C11 119.4(2) . .
N1 C6 C11 108.20(19) . .
C6 C7 C8 118.5(2) . .
C6 C7 H7 120.7 . .
C8 C7 H7 120.7 . .
C7 C8 C9 121.7(3) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C8 C9 C10 122.2(3) . .
C8 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C11 C10 C9 115.6(2) . .
C11 C10 H10 122.2 . .
C9 C10 H10 122.2 . .
N2 C11 C10 132.0(2) . .
N2 C11 C6 105.38(19) . .
C10 C11 C6 122.6(2) . .
N2 C12 C13 110.9(2) . .
N2 C12 H12A 109.5 . .
C13 C12 H12A 109.5 . .
N2 C12 H12B 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 108.0 . .
C12 C13 C14 114.6(2) . .
C12 C13 H13A 108.6 . .
C14 C13 H13A 108.6 . .
C12 C13 H13B 108.6 . .
C14 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
C14 C14 C13 113.7(3) 5_755 .
C14 C14 H14A 108.8 5_755 .
C13 C14 H14A 108.8 . .
C14 C14 H14B 108.8 5_755 .
C13 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
C3 O1 Cd1 90.56(16) . .
C3 O2 Cd1 92.55(16) 3_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.2876(18) .
Cd1 N1 2.2876(18) 3_655
Cd1 O2 2.346(2) .
Cd1 O2 2.346(2) 3_655
Cd1 O1 2.3950(18) 3_655
Cd1 O1 2.3950(17) .
Cd1 C3 2.708(3) 3_655
N1 C5 1.325(3) .
N1 C6 1.397(3) .
N2 C5 1.355(3) .
N2 C11 1.375(3) .
N2 C12 1.481(3) .
C1 C1 1.276(7) 3
C1 C2 1.443(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.467(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O1 1.242(3) .
C3 O2 1.253(3) 3_655
C4 C5 1.475(4) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C6 C7 1.370(3) .
C6 C11 1.412(3) .
C7 C8 1.369(4) .
C7 H7 0.9300 .
C8 C9 1.381(4) .
C8 H8 0.9300 .
C9 C10 1.379(4) .
C9 H9 0.9300 .
C10 C11 1.390(4) .
C10 H10 0.9300 .
C12 C13 1.499(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.527(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C14 1.505(6) 5_755
C14 H14A 0.9700 .
C14 H14B 0.9700 .
O2 C3 1.253(3) 3_655
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
N1 Cd1 N1 C5 -98.84(18) 3_655 .
O2 Cd1 N1 C5 51.74(18) . .
O2 Cd1 N1 C5 150.48(17) 3_655 .
O1 Cd1 N1 C5 -0.9(2) 3_655 .
O1 Cd1 N1 C5 143.98(18) . .
C3 Cd1 N1 C5 28.2(2) 3_655 .
N1 Cd1 N1 C6 92.13(17) 3_655 .
O2 Cd1 N1 C6 -117.29(17) . .
O2 Cd1 N1 C6 -18.5(2) 3_655 .
O1 Cd1 N1 C6 -169.96(15) 3_655 .
O1 Cd1 N1 C6 -25.04(17) . .
C3 Cd1 N1 C6 -140.81(17) 3_655 .
C1 C1 C2 C3 -108.9(4) 3 .
C1 C2 C3 O1 129.7(3) . .
C1 C2 C3 O2 -49.8(4) . 3_655
C6 N1 C5 N2 0.2(2) . .
Cd1 N1 C5 N2 -170.59(14) . .
C6 N1 C5 C4 -178.1(2) . .
Cd1 N1 C5 C4 11.1(3) . .
C11 N2 C5 N1 0.6(3) . .
C12 N2 C5 N1 -179.8(2) . .
C11 N2 C5 C4 179.0(2) . .
C12 N2 C5 C4 -1.5(4) . .
C5 N1 C6 C7 179.9(2) . .
Cd1 N1 C6 C7 -9.3(3) . .
C5 N1 C6 C11 -1.0(2) . .
Cd1 N1 C6 C11 169.85(14) . .
N1 C6 C7 C8 178.8(2) . .
C11 C6 C7 C8 -0.3(3) . .
C6 C7 C8 C9 0.0(4) . .
C7 C8 C9 C10 -0.8(4) . .
C8 C9 C10 C11 1.8(4) . .
C5 N2 C11 C10 177.9(2) . .
C12 N2 C11 C10 -1.6(4) . .
C5 N2 C11 C6 -1.2(2) . .
C12 N2 C11 C6 179.3(2) . .
C9 C10 C11 N2 179.0(2) . .
C9 C10 C11 C6 -2.1(4) . .
C7 C6 C11 N2 -179.4(2) . .
N1 C6 C11 N2 1.3(2) . .
C7 C6 C11 C10 1.4(3) . .
N1 C6 C11 C10 -177.9(2) . .
C5 N2 C12 C13 94.3(3) . .
C11 N2 C12 C13 -86.3(3) . .
N2 C12 C13 C14 -177.7(2) . .
C12 C13 C14 C14 -66.5(4) . 5_755
O2 C3 O1 Cd1 -12.9(3) 3_655 .
C2 C3 O1 Cd1 167.6(3) . .
N1 Cd1 O1 C3 -176.95(16) . .
N1 Cd1 O1 C3 83.96(17) 3_655 .
O2 Cd1 O1 C3 -81.54(16) . .
O2 Cd1 O1 C3 7.22(16) 3_655 .
O1 Cd1 O1 C3 -42.89(15) 3_655 .
C3 Cd1 O1 C3 -62.6(2) 3_655 .
N1 Cd1 O2 C3 -126.06(17) . 3_655
N1 Cd1 O2 C3 -15.1(2) 3_655 3_655
O2 Cd1 O2 C3 85.05(17) 3_655 3_655
O1 Cd1 O2 C3 -7.16(15) 3_655 3_655
O1 Cd1 O2 C3 139.47(17) . 3_655
