#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:47:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180518 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/87/7218762.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_7218762
loop_
_publ_author_name
'Kang, Bei-Bei'
'Wei, Na'
'Han, Zhengbo'
_publ_section_title
;
 Three 3D Coordination Polymers Based on
 [1,1’:4’,1’’-terphenyl]-2’,4,4’’,5’-tetracarboxylate
 Demonstrating Magnetic Properties and Selective Sensing Al3+/Fe3+over
 Mixed Ions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA10124C
_journal_year                    2014
_chemical_formula_sum            'C15 H18 Cd N O7'
_chemical_formula_weight         436.70
_chemical_name_systematic
; 

 ? 

;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 97.170(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7173(6)
_cell_length_b                   19.4288(17)
_cell_length_c                   9.6558(8)
_cell_measurement_temperature    173(2)
_cell_volume                     1622.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2800
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  0.7694
_exptl_absorpt_correction_T_min  0.7064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2800
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0479
_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)+(0.0132P)²+8.8805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                2211
_reflns_number_total             2800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra10124c2.cif
_cod_data_source_block           1
_cod_database_code               7218762
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.0594(11) 0.4206(7) 0.4069(14) 0.0246(17) Uiso 0.621(8) 1 d PD A 1
C12 C 0.1927(16) 0.3339(7) 0.3027(17) 0.030(3) Uiso 0.621(8) 1 d PD A 1
H12A H 0.2833 0.3298 0.2525 0.045 Uiso 0.621(8) 1 calc PR A 1
H12B H 0.1005 0.3181 0.2425 0.045 Uiso 0.621(8) 1 calc PR A 1
H12C H 0.2078 0.3055 0.3872 0.045 Uiso 0.621(8) 1 calc PR A 1
C13 C 0.1720(13) 0.4069(5) 0.3420(13) 0.029(3) Uiso 0.621(8) 1 d PD A 1
N1 N 0.2709(10) 0.4561(4) 0.3177(10) 0.023(2) Uiso 0.621(8) 1 d PD A 1
C14 C 0.2488(16) 0.5268(5) 0.3598(16) 0.028(3) Uiso 0.621(8) 1 d PD A 1
H14A H 0.3332 0.5554 0.3335 0.042 Uiso 0.621(8) 1 calc PR A 1
H14B H 0.2483 0.5288 0.4611 0.042 Uiso 0.621(8) 1 calc PR A 1
H14C H 0.1500 0.5440 0.3130 0.042 Uiso 0.621(8) 1 calc PR A 1
C15 C 0.4127(15) 0.4440(9) 0.256(2) 0.036(3) Uiso 0.621(8) 1 d PD A 1
H15A H 0.4674 0.4876 0.2495 0.055 Uiso 0.621(8) 1 calc PR A 1
H15B H 0.3874 0.4242 0.1629 0.055 Uiso 0.621(8) 1 calc PR A 1
H15C H 0.4787 0.4119 0.3152 0.055 Uiso 0.621(8) 1 calc PR A 1
O7' O 0.0472(18) 0.4313(11) 0.394(2) 0.0246(17) Uiso 0.379(8) 1 d PD A 2
C12' C 0.206(3) 0.5273(9) 0.376(3) 0.030(3) Uiso 0.379(8) 1 d PD A 2
H12D H 0.3064 0.5383 0.3458 0.045 Uiso 0.379(8) 1 calc PR A 2
H12E H 0.2071 0.5398 0.4744 0.045 Uiso 0.379(8) 1 calc PR A 2
H12F H 0.1246 0.5532 0.3193 0.045 Uiso 0.379(8) 1 calc PR A 2
C13' C 0.1755(19) 0.4521(7) 0.358(2) 0.029(3) Uiso 0.379(8) 1 d PD A 2
N1' N 0.2685(16) 0.4092(6) 0.3029(16) 0.023(2) Uiso 0.379(8) 1 d PD A 2
C14' C 0.239(3) 0.3346(8) 0.302(3) 0.028(3) Uiso 0.379(8) 1 d PD A 2
H14D H 0.3183 0.3109 0.2564 0.042 Uiso 0.379(8) 1 calc PR A 2
H14E H 0.1368 0.3252 0.2513 0.042 Uiso 0.379(8) 1 calc PR A 2
H14F H 0.2426 0.3181 0.3984 0.042 Uiso 0.379(8) 1 calc PR A 2
C15' C 0.417(2) 0.4274(15) 0.260(3) 0.036(3) Uiso 0.379(8) 1 d PD A 2
H15D H 0.4624 0.3868 0.2203 0.055 Uiso 0.379(8) 1 calc PR A 2
H15E H 0.4865 0.4436 0.3411 0.055 Uiso 0.379(8) 1 calc PR A 2
H15F H 0.4029 0.4639 0.1895 0.055 Uiso 0.379(8) 1 calc PR A 2
C1 C 1.0413(7) 0.9303(3) 0.5228(7) 0.0112(13) Uani 1 1 d . . .
C2 C 0.9062(7) 0.9556(3) 0.5714(7) 0.0129(14) Uani 1 1 d . . .
C3 C 0.8689(7) 1.0251(3) 0.5473(6) 0.0139(14) Uani 1 1 d . . .
H3 H 0.7785 1.0427 0.5802 0.017 Uiso 1 1 calc R . .
C4 C 1.1029(7) 0.8580(3) 0.5497(7) 0.0135(14) Uani 1 1 d . . .
C5 C 0.5702(7) 0.8438(3) 0.7703(7) 0.0125(14) Uani 1 1 d . . .
C6 C 0.6127(7) 0.8209(3) 0.6430(7) 0.0178(15) Uani 1 1 d . . .
H6 H 0.5639 0.7816 0.5988 0.021 Uiso 1 1 calc R . .
C7 C 0.7246(7) 0.8552(3) 0.5813(7) 0.0178(16) Uani 1 1 d . . .
H7 H 0.7534 0.8386 0.4956 0.021 Uiso 1 1 calc R . .
C8 C 0.7971(7) 0.9143(3) 0.6430(6) 0.0115(14) Uani 1 1 d . . .
C9 C 0.7540(8) 0.9366(3) 0.7691(6) 0.0170(15) Uani 1 1 d . . .
H9 H 0.8005 0.9767 0.8124 0.020 Uiso 1 1 calc R . .
C10 C 0.6427(8) 0.9008(3) 0.8333(7) 0.0173(15) Uani 1 1 d . . .
H10 H 0.6169 0.9159 0.9211 0.021 Uiso 1 1 calc R . .
C11 C 0.4514(7) 0.8045(3) 0.8405(7) 0.0147(15) Uani 1 1 d . . .
Cd1 Cd 1.24810(6) 0.73026(2) 0.55894(6) 0.01423(13) Uani 1 1 d . . .
O1 O 1.1990(5) 0.8366(2) 0.4710(5) 0.0198(11) Uani 1 1 d . . .
O2 O 1.0619(5) 0.8217(2) 0.6449(5) 0.0194(11) Uani 1 1 d . . .
O3 O 0.4355(5) 0.8221(2) 0.9639(5) 0.0197(11) Uani 1 1 d . . .
O4 O 0.3757(5) 0.7577(2) 0.7753(5) 0.0193(11) Uani 1 1 d . . .
O5 O 1.2141(5) 0.6373(2) 0.6930(5) 0.0190(11) Uani 1 1 d D . .
H5A H 1.127(4) 0.622(3) 0.668(7) 0.023 Uiso 1 1 d D . .
H5B H 1.217(7) 0.650(3) 0.774(3) 0.023 Uiso 1 1 d D . .
O6 O 1.0307(6) 0.6876(3) 0.4220(5) 0.0267(13) Uani 1 1 d D . .
H6A H 0.989(8) 0.657(3) 0.459(7) 0.032 Uiso 1 1 d D . .
H6B H 1.049(9) 0.675(4) 0.346(4) 0.032 Uiso 1 1 d 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
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O7 C13 N1 120.0(11) . .
O7 C13 C12 117.2(11) . .
N1 C13 C12 122.7(10) . .
C13 N1 C14 121.3(8) . .
C13 N1 C15 124.0(10) . .
C14 N1 C15 114.6(11) . .
N1 C14 H14A 109.5 . .
N1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 H15A 109.5 . .
N1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13' C12' H12D 109.5 . .
C13' C12' H12E 109.5 . .
H12D C12' H12E 109.5 . .
C13' C12' H12F 109.5 . .
H12D C12' H12F 109.5 . .
H12E C12' H12F 109.5 . .
O7' C13' N1' 120.8(14) . .
O7' C13' C12' 115.4(15) . .
N1' C13' C12' 123.6(13) . .
C13' N1' C15' 125.2(13) . .
C13' N1' C14' 120.5(11) . .
C15' N1' C14' 113.5(15) . .
N1' C14' H14D 109.5 . .
N1' C14' H14E 109.5 . .
H14D C14' H14E 109.5 . .
N1' C14' H14F 109.5 . .
H14D C14' H14F 109.5 . .
H14E C14' H14F 109.5 . .
N1' C15' H15D 109.5 . .
N1' C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
N1' C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
C3 C1 C2 119.1(5) 3_776 .
C3 C1 C4 116.7(5) 3_776 .
C2 C1 C4 124.0(5) . .
C3 C2 C1 117.8(6) . .
C3 C2 C8 116.8(5) . .
C1 C2 C8 125.3(6) . .
C1 C3 C2 123.0(6) 3_776 .
C1 C3 H3 118.5 3_776 .
C2 C3 H3 118.5 . .
O2 C4 O1 121.8(5) . .
O2 C4 C1 121.5(5) . .
O1 C4 C1 116.6(6) . .
C10 C5 C6 119.1(6) . .
C10 C5 C11 120.6(6) . .
C6 C5 C11 120.3(6) . .
C7 C6 C5 120.4(6) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C8 121.1(6) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C9 C8 C7 118.0(6) . .
C9 C8 C2 120.0(6) . .
C7 C8 C2 121.7(6) . .
C8 C9 C10 120.8(6) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C5 C10 C9 120.6(6) . .
C5 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
O4 C11 O3 124.1(6) . .
O4 C11 C5 119.3(6) . .
O3 C11 C5 116.6(6) . .
O3 Cd1 O1 112.31(16) 4_675 .
O3 Cd1 O5 91.49(17) 4_675 .
O1 Cd1 O5 156.17(16) . .
O3 Cd1 O4 100.60(17) 4_675 1_655
O1 Cd1 O4 100.21(17) . 1_655
O5 Cd1 O4 75.45(16) . 1_655
O3 Cd1 O6 101.02(18) 4_675 .
O1 Cd1 O6 90.57(18) . .
O5 Cd1 O6 83.39(18) . .
O4 Cd1 O6 149.97(16) 1_655 .
O3 Cd1 O2 164.36(15) 4_675 .
O1 Cd1 O2 53.13(14) . .
O5 Cd1 O2 103.31(15) . .
O4 Cd1 O2 78.66(15) 1_655 .
O6 Cd1 O2 85.91(18) . .
C4 O1 Cd1 100.6(4) . .
C4 O2 Cd1 84.5(3) . .
C11 O3 Cd1 116.0(4) . 4_476
C11 O4 Cd1 142.4(4) . 1_455
Cd1 O5 H5A 108(5) . .
Cd1 O5 H5B 108(5) . .
H5A O5 H5B 108(6) . .
Cd1 O6 H6A 113(5) . .
Cd1 O6 H6B 112(6) . .
H6A O6 H6B 110(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 C13 1.257(12) .
C12 C13 1.486(15) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 N1 1.327(12) .
N1 C14 1.454(11) .
N1 C15 1.454(11) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
O7' C13' 1.275(15) .
C12' C13' 1.491(17) .
C12' H12D 0.9800 .
C12' H12E 0.9800 .
C12' H12F 0.9800 .
C13' N1' 1.321(14) .
N1' C15' 1.453(13) .
N1' C14' 1.472(14) .
C14' H14D 0.9800 .
C14' H14E 0.9800 .
C14' H14F 0.9800 .
C15' H15D 0.9800 .
C15' H15E 0.9800 .
C15' H15F 0.9800 .
C1 C3 1.398(8) 3_776
C1 C2 1.409(8) .
C1 C4 1.515(8) .
C2 C3 1.400(8) .
C2 C8 1.480(8) .
C3 C1 1.398(8) 3_776
C3 H3 0.9500 .
C4 O2 1.246(8) .
C4 O1 1.269(7) .
C5 C10 1.380(9) .
C5 C6 1.399(9) .
C5 C11 1.514(9) .
C6 C7 1.377(9) .
C6 H6 0.9500 .
C7 C8 1.406(9) .
C7 H7 0.9500 .
C8 C9 1.389(8) .
C9 C10 1.399(9) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 O4 1.247(8) .
C11 O3 1.264(8) .
Cd1 O3 2.218(4) 4_675
Cd1 O1 2.254(4) .
Cd1 O5 2.263(5) .
Cd1 O4 2.303(5) 1_655
Cd1 O6 2.324(5) .
Cd1 O2 2.611(4) .
O3 Cd1 2.218(4) 4_476
O4 Cd1 2.303(5) 1_455
O5 H5A 0.82(2) .
O5 H5B 0.82(2) .
O6 H6A 0.81(2) .
O6 H6B 0.81(2) .
