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#$Date: 2016-03-26 21:08:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180467 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/36/7213608.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_7213608
loop_
_publ_author_name
'Meng, Fandian'
'Qin, Ling'
'Zhang, Mingdao'
'Zheng, Hegen'
_publ_section_title
;
 Two pairs of isomorphism and two 3D metal--organic frameworks based on a
 star-like ligand tri(4-pyridylphenyl)amine
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              698
_journal_paper_doi               10.1039/c3ce41694a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C37 H26 Cd N4 O4'
_chemical_formula_sum            'C37 H26 Cd N4 O4'
_chemical_formula_weight         703.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.1090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7490(12)
_cell_length_b                   17.0006(15)
_cell_length_c                   13.1650(11)
_cell_measurement_reflns_used    3830
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.91
_cell_volume                     3072.7(5)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1049
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10956
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0403P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                3095
_reflns_number_total             3830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41694a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7213608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.2947(2) 1.19771(16) 0.3661(3) 0.0565(8) Uani 1 1 d .
H1 H 0.2718 1.2313 0.3144 0.068 Uiso 1 1 calc R
C2 C 0.2279(2) 1.16228(18) 0.4254(2) 0.0565(7) Uani 1 1 d .
H2 H 0.1617 1.1718 0.4125 0.068 Uiso 1 1 calc R
C3 C 0.2582(2) 1.11303(17) 0.5033(2) 0.0521(7) Uani 1 1 d .
C4 C 0.3576(2) 1.1039(2) 0.5190(3) 0.0723(10) Uani 1 1 d .
H4 H 0.3825 1.0724 0.5720 0.087 Uiso 1 1 calc R
C5 C 0.4209(2) 1.1416(2) 0.4559(3) 0.0697(9) Uani 1 1 d .
H5 H 0.4876 1.1350 0.4686 0.084 Uiso 1 1 calc R
C6 C 0.1909(2) 1.06994(18) 0.5672(2) 0.0523(7) Uani 1 1 d .
C7 C 0.0965(2) 1.09637(18) 0.5805(3) 0.0583(8) Uani 1 1 d .
H7 H 0.0755 1.1432 0.5499 0.070 Uiso 1 1 calc R
C8 C 0.0335(2) 1.05440(18) 0.6381(3) 0.0585(8) Uani 1 1 d .
H8 H -0.0302 1.0716 0.6429 0.070 Uiso 1 1 calc R
C9 C 0.0645(2) 0.98716(17) 0.6886(3) 0.0526(7) Uani 1 1 d .
C10 C 0.1590(2) 0.96071(19) 0.6781(3) 0.0620(9) Uani 1 1 d .
H10 H 0.1812 0.9158 0.7124 0.074 Uiso 1 1 calc R
C11 C 0.2200(2) 1.00137(18) 0.6166(3) 0.0633(9) Uani 1 1 d .
H11 H 0.2823 0.9821 0.6082 0.076 Uiso 1 1 calc R
C12 C 0.0000 0.8616(2) 0.7500 0.0514(10) Uani 1 2 d S
C13 C -0.0343(2) 0.81934(18) 0.8318(3) 0.0574(8) Uani 1 1 d .
H13 H -0.0556 0.8459 0.8881 0.069 Uiso 1 1 calc R
C14 C -0.0365(2) 0.73862(19) 0.8291(3) 0.0605(8) Uani 1 1 d .
H14 H -0.0634 0.7115 0.8821 0.073 Uiso 1 1 calc R
C15 C 0.0000 0.6965(2) 0.7500 0.0547(11) Uani 1 2 d S
C16 C 0.0000 0.6089(2) 0.7500 0.0553(10) Uani 1 2 d S
C17 C -0.0776(2) 0.56659(19) 0.7824(3) 0.0648(9) Uani 1 1 d .
H17 H -0.1311 0.5925 0.8069 0.078 Uiso 1 1 calc R
C18 C -0.0759(2) 0.48538(19) 0.7785(3) 0.0639(9) Uani 1 1 d .
H18 H -0.1308 0.4581 0.7969 0.077 Uiso 1 1 calc R
C19 C 0.64902(19) 1.2409(2) 0.3921(2) 0.0502(7) Uani 1 1 d .
C20 C 0.7230(2) 1.27219(18) 0.4692(2) 0.0512(7) Uani 1 1 d .
H20 H 0.7311 1.3264 0.4737 0.061 Uiso 1 1 calc R
Cd1 Cd 0.5000 1.203021(16) 0.2500 0.04453(12) Uani 1 2 d S
N1 N 0.0000 0.9444(2) 0.7500 0.0573(10) Uani 1 2 d S
N2 N 0.39033(19) 1.18651(15) 0.3786(2) 0.0544(6) Uani 1 1 d .
N3 N 0.0000 0.4443(2) 0.7500 0.0561(9) Uani 1 2 d S
O1 O 0.60104(18) 1.29039(14) 0.3391(2) 0.0720(7) Uani 1 1 d .
O2 O 0.63742(16) 1.16899(15) 0.38143(19) 0.0700(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'
Cd Cd -0.8075 1.2024 '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'
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
N2 C1 C2 123.5(3) . .
N2 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 120.4(3) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 116.0(3) . .
C2 C3 C6 123.6(3) . .
C4 C3 C6 120.3(3) . .
C3 C4 C5 120.3(3) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
N2 C5 C4 122.8(3) . .
N2 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C11 C6 C7 117.4(3) . .
C11 C6 C3 120.7(3) . .
C7 C6 C3 121.8(3) . .
C8 C7 C6 121.2(3) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C9 C8 C7 120.5(3) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 119.1(3) . .
C8 C9 N1 120.6(2) . .
C10 C9 N1 120.2(3) . .
C11 C10 C9 119.8(3) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C6 121.8(3) . .
C10 C11 H11 119.1 . .
C6 C11 H11 119.1 . .
C13 C12 C13 118.1(4) . 2_556
C13 C12 N1 120.93(19) . .
C13 C12 N1 120.93(19) 2_556 .
C14 C13 C12 120.1(3) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 122.0(3) . .
C13 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
C14 C15 C14 117.5(4) 2_556 .
C14 C15 C16 121.25(19) 2_556 .
C14 C15 C16 121.25(19) . .
C17 C16 C17 116.8(4) 2_556 .
C17 C16 C15 121.6(2) 2_556 .
C17 C16 C15 121.6(2) . .
C16 C17 C18 119.8(3) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
N3 C18 C17 123.5(3) . .
N3 C18 H18 118.3 . .
C17 C18 H18 118.3 . .
O2 C19 O1 122.5(3) . .
O2 C19 C20 120.4(3) . .
O1 C19 C20 117.2(3) . .
C20 C20 C19 123.9(4) 7_676 .
C20 C20 H20 118.0 7_676 .
C19 C20 H20 118.0 . .
O1 Cd1 O1 99.97(12) . 2_655
O1 Cd1 N2 95.89(10) . .
O1 Cd1 N2 92.94(10) 2_655 .
O1 Cd1 N2 92.94(10) . 2_655
O1 Cd1 N2 95.89(10) 2_655 2_655
N2 Cd1 N2 166.25(12) . 2_655
O1 Cd1 N3 130.01(6) . 7_566
O1 Cd1 N3 130.01(6) 2_655 7_566
N2 Cd1 N3 83.13(6) . 7_566
N2 Cd1 N3 83.13(6) 2_655 7_566
O1 Cd1 O2 53.13(8) . .
O1 Cd1 O2 152.97(9) 2_655 .
N2 Cd1 O2 87.98(9) . .
N2 Cd1 O2 88.92(9) 2_655 .
N3 Cd1 O2 76.93(6) 7_566 .
O1 Cd1 O2 152.97(9) . 2_655
O1 Cd1 O2 53.13(8) 2_655 2_655
N2 Cd1 O2 88.92(9) . 2_655
N2 Cd1 O2 87.98(9) 2_655 2_655
N3 Cd1 O2 76.93(6) 7_566 2_655
O2 Cd1 O2 153.86(11) . 2_655
C12 N1 C9 120.53(16) . 2_556
C12 N1 C9 120.53(16) . .
C9 N1 C9 118.9(3) 2_556 .
C5 N2 C1 116.7(3) . .
C5 N2 Cd1 115.7(2) . .
C1 N2 Cd1 124.3(2) . .
C18 N3 C18 116.5(4) 2_556 .
C18 N3 Cd1 121.8(2) 2_556 7_566
C18 N3 Cd1 121.8(2) . 7_566
C19 O1 Cd1 97.7(2) . .
C19 O2 Cd1 86.50(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.329(4) .
C1 C2 1.377(4) .
C1 H1 0.9300 .
C2 C3 1.371(4) .
C2 H2 0.9300 .
C3 C4 1.381(4) .
C3 C6 1.478(4) .
C4 C5 1.392(4) .
C4 H4 0.9300 .
C5 N2 1.321(4) .
C5 H5 0.9300 .
C6 C11 1.384(4) .
C6 C7 1.393(4) .
C7 C8 1.380(4) .
C7 H7 0.9300 .
C8 C9 1.378(4) .
C8 H8 0.9300 .
C9 C10 1.389(4) .
C9 N1 1.430(3) .
C10 C11 1.382(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.397(4) .
C12 C13 1.397(4) 2_556
C12 N1 1.409(5) .
C13 C14 1.373(4) .
C13 H13 0.9300 .
C14 C15 1.380(4) .
C14 H14 0.9300 .
C15 C14 1.380(4) 2_556
C15 C16 1.489(5) .
C16 C17 1.374(4) 2_556
C16 C17 1.374(4) .
C17 C18 1.382(4) .
C17 H17 0.9300 .
C18 N3 1.326(4) .
C18 H18 0.9300 .
C19 O2 1.241(4) .
C19 O1 1.256(4) .
C19 C20 1.495(4) .
C20 C20 1.309(6) 7_676
C20 H20 0.9300 .
Cd1 O1 2.310(2) .
Cd1 O1 2.310(2) 2_655
Cd1 N2 2.345(3) .
Cd1 N2 2.345(3) 2_655
Cd1 N3 2.505(4) 7_566
Cd1 O2 2.558(2) .
Cd1 O2 2.558(2) 2_655
N1 C9 1.430(3) 2_556
N3 C18 1.326(4) 2_556
N3 Cd1 2.505(4) 7_566
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
N2 C1 C2 C3 0.8(5) . .
C1 C2 C3 C4 1.8(5) . .
C1 C2 C3 C6 -177.0(3) . .
C2 C3 C4 C5 -1.8(5) . .
C6 C3 C4 C5 177.0(3) . .
C3 C4 C5 N2 -0.7(6) . .
C2 C3 C6 C11 155.6(3) . .
C4 C3 C6 C11 -23.2(5) . .
C2 C3 C6 C7 -24.7(5) . .
C4 C3 C6 C7 156.6(3) . .
C11 C6 C7 C8 -2.0(5) . .
C3 C6 C7 C8 178.2(3) . .
C6 C7 C8 C9 3.5(5) . .
C7 C8 C9 C10 -2.1(5) . .
C7 C8 C9 N1 178.7(3) . .
C8 C9 C10 C11 -0.8(5) . .
N1 C9 C10 C11 178.4(3) . .
C9 C10 C11 C6 2.3(5) . .
C7 C6 C11 C10 -0.9(5) . .
C3 C6 C11 C10 178.9(3) . .
C13 C12 C13 C14 -2.0(2) 2_556 .
N1 C12 C13 C14 178.0(2) . .
C12 C13 C14 C15 4.1(5) . .
C13 C14 C15 C14 -2.1(2) . 2_556
C13 C14 C15 C16 177.9(2) . .
C14 C15 C16 C17 40.4(2) 2_556 2_556
C14 C15 C16 C17 -139.6(2) . 2_556
C14 C15 C16 C17 -139.6(2) 2_556 .
C14 C15 C16 C17 40.4(2) . .
C17 C16 C17 C18 -1.8(3) 2_556 .
C15 C16 C17 C18 178.2(3) . .
C16 C17 C18 N3 3.9(5) . .
O2 C19 C20 C20 -1.9(5) . 7_676
O1 C19 C20 C20 178.8(4) . 7_676
C13 C12 N1 C9 -22.8(2) . 2_556
C13 C12 N1 C9 157.2(2) 2_556 2_556
C13 C12 N1 C9 157.2(2) . .
C13 C12 N1 C9 -22.8(2) 2_556 .
C8 C9 N1 C12 140.4(2) . .
C10 C9 N1 C12 -38.8(4) . .
C8 C9 N1 C9 -39.6(2) . 2_556
C10 C9 N1 C9 141.2(4) . 2_556
C4 C5 N2 C1 3.2(5) . .
C4 C5 N2 Cd1 -157.3(3) . .
C2 C1 N2 C5 -3.3(5) . .
C2 C1 N2 Cd1 155.4(2) . .
O1 Cd1 N2 C5 -75.7(3) . .
O1 Cd1 N2 C5 -176.0(2) 2_655 .
N2 Cd1 N2 C5 54.0(2) 2_655 .
N3 Cd1 N2 C5 54.0(2) 7_566 .
O2 Cd1 N2 C5 -23.0(2) . .
O2 Cd1 N2 C5 131.0(2) 2_655 .
O1 Cd1 N2 C1 125.4(2) . .
O1 Cd1 N2 C1 25.1(2) 2_655 .
N2 Cd1 N2 C1 -104.9(2) 2_655 .
N3 Cd1 N2 C1 -104.9(2) 7_566 .
O2 Cd1 N2 C1 178.1(2) . .
O2 Cd1 N2 C1 -27.9(2) 2_655 .
C17 C18 N3 C18 -2.0(3) . 2_556
C17 C18 N3 Cd1 178.0(3) . 7_566
O2 C19 O1 Cd1 4.1(3) . .
C20 C19 O1 Cd1 -176.6(2) . .
O1 Cd1 O1 C19 175.0(2) 2_655 .
N2 Cd1 O1 C19 80.9(2) . .
N2 Cd1 O1 C19 -88.5(2) 2_655 .
N3 Cd1 O1 C19 -5.0(2) 7_566 .
O2 Cd1 O1 C19 -2.10(16) . .
O2 Cd1 O1 C19 -179.85(16) 2_655 .
O1 C19 O2 Cd1 -3.7(3) . .
C20 C19 O2 Cd1 177.0(2) . .
O1 Cd1 O2 C19 2.11(16) . .
O1 Cd1 O2 C19 -4.3(3) 2_655 .
N2 Cd1 O2 C19 -96.80(16) . .
N2 Cd1 O2 C19 96.60(16) 2_655 .
N3 Cd1 O2 C19 179.79(16) 7_566 .
O2 Cd1 O2 C19 179.79(16) 2_655 .
