#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:31:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179752 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004828.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_7004828
loop_
_publ_author_name
'Wang, Yonghui'
'Bredenkötter, Björn'
'Rieger, Bernhard'
'Volkmer, Dirk'
_publ_section_title
;
 Two-dimensional metal-organic frameworks (MOFs) constructed from
 heterotrinuclear coordination units and 4,4'-biphenyldicarboxylate
 ligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              689
_journal_page_last               696
_journal_paper_doi               10.1039/b609733b
_journal_year                    2007
_chemical_formula_moiety         'C48 H38 Cd N2 O14 Zn2, 4(C3 H7 N O)'
_chemical_formula_sum            'C60 H66 Cd N6 O18 Zn2'
_chemical_formula_weight         1402.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.491(2)
_cell_length_b                   14.837(3)
_cell_length_c                   19.386(4)
_cell_measurement_reflns_used    1532
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.2
_cell_volume                     3238.5(11)
_computing_cell_refinement       'STOE CELL'
_computing_data_collection       'STOE EXPOSE'
_computing_data_reduction        'STOE INTEGRATE'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25084
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.14
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             1440
_exptl_crystal_recrystallization_method solvothermal
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1034P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                4445
_reflns_number_total             6015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609733b.txt
_cod_data_source_block           wan581
_cod_original_cell_volume        3238.3(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004828
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.0000 0.02776(16) Uani 1 2 d S . .
Zn1 Zn 0.26799(5) 0.04379(3) 0.12524(2) 0.02061(16) Uani 1 1 d . . .
O1 O 0.1676(3) -0.0171(2) 0.17963(17) 0.0320(8) Uani 1 1 d . . .
O2 O 0.0582(3) -0.0902(2) 0.08836(16) 0.0336(8) Uani 1 1 d . . .
O3 O -0.1674(3) -0.4725(2) 0.55708(17) 0.0311(7) Uani 1 1 d . . .
O4 O -0.3238(3) -0.5063(2) 0.47489(18) 0.0353(8) Uani 1 1 d . . .
O5 O 0.2251(3) 0.1673(2) 0.10003(18) 0.0328(8) Uani 1 1 d . . .
O6 O 0.0380(3) 0.1218(2) 0.06585(17) 0.0305(7) Uani 1 1 d . . .
C1 C 0.0889(4) -0.0741(3) 0.1522(2) 0.0272(10) Uani 1 1 d . . .
C2 C 0.0362(4) -0.1293(3) 0.2032(2) 0.0276(10) Uani 1 1 d . . .
C3 C 0.0701(5) -0.1155(3) 0.2750(3) 0.0379(12) Uani 1 1 d . . .
H3 H 0.1248 -0.0687 0.2922 0.045 Uiso 1 1 calc R . .
C4 C 0.0259(5) -0.1683(4) 0.3212(3) 0.0405(13) Uani 1 1 d . . .
H4 H 0.0512 -0.1581 0.3703 0.049 Uiso 1 1 calc R . .
C5 C -0.0546(4) -0.2363(3) 0.2986(2) 0.0295(10) Uani 1 1 d . . .
C6 C -0.0910(5) -0.2487(4) 0.2267(3) 0.0418(13) Uani 1 1 d . . .
H6 H -0.1471 -0.2946 0.2096 0.050 Uiso 1 1 calc R . .
C7 C -0.0467(5) -0.1950(4) 0.1793(3) 0.0382(12) Uani 1 1 d . . .
H7 H -0.0736 -0.2036 0.1302 0.046 Uiso 1 1 calc R . .
C8 C -0.1000(5) -0.2951(3) 0.3494(2) 0.0307(11) Uani 1 1 d . . .
C9 C -0.0242(4) -0.3230(3) 0.4110(2) 0.0298(10) Uani 1 1 d . . .
H9 H 0.0564 -0.3042 0.4203 0.036 Uiso 1 1 calc R . .
C10 C -0.0650(4) -0.3780(3) 0.4590(2) 0.0280(10) Uani 1 1 d . . .
H10 H -0.0127 -0.3962 0.5011 0.034 Uiso 1 1 calc R . .
C11 C -0.1828(4) -0.4064(3) 0.4453(2) 0.0273(10) Uani 1 1 d . . .
C12 C -0.2576(5) -0.3791(4) 0.3839(3) 0.0364(12) Uani 1 1 d . . .
H12 H -0.3380 -0.3985 0.3742 0.044 Uiso 1 1 calc R . .
C13 C -0.2165(5) -0.3238(4) 0.3362(3) 0.0392(12) Uani 1 1 d . . .
H13 H -0.2690 -0.3056 0.2943 0.047 Uiso 1 1 calc R . .
C14 C -0.2297(4) -0.4658(3) 0.4959(2) 0.0272(10) Uani 1 1 d . . .
C15 C 0.1162(5) 0.1808(3) 0.0735(2) 0.0291(10) Uani 1 1 d . . .
C16 C 0.0818(5) 0.2755(3) 0.0531(3) 0.0321(11) Uani 1 1 d . . .
C17 C -0.0316(6) 0.2957(3) 0.0193(4) 0.062(2) Uani 1 1 d . . .
H17 H -0.0894 0.2491 0.0100 0.074 Uiso 1 1 calc R . .
C18 C -0.0636(6) 0.3838(4) -0.0016(4) 0.067(2) Uani 1 1 d . . .
H18 H -0.1427 0.3963 -0.0251 0.081 Uiso 1 1 calc R . .
C19 C 0.0171(5) 0.4522(3) 0.0111(3) 0.0402(13) Uani 1 1 d . . .
C20 C 0.1285(6) 0.4327(4) 0.0463(5) 0.081(3) Uani 1 1 d . . .
H20 H 0.1854 0.4797 0.0570 0.097 Uiso 1 1 calc R . .
C21 C 0.1610(6) 0.3446(4) 0.0671(5) 0.071(2) Uani 1 1 d . . .
H21 H 0.2398 0.3326 0.0914 0.085 Uiso 1 1 calc R . .
O7 O 0.4136(3) 0.0397(2) 0.20213(17) 0.0362(8) Uani 1 1 d . . .
C22 C 0.5084(5) 0.0040(4) 0.1968(3) 0.0428(13) Uani 1 1 d . . .
H22 H 0.5244 -0.0018 0.1508 0.051 Uiso 1 1 calc R . .
N1 N 0.5862(6) -0.0255(5) 0.2477(4) 0.0758(19) Uani 1 1 d . . .
C23 C 0.6957(8) -0.0696(8) 0.2366(7) 0.127(5) Uani 1 1 d . . .
H23A H 0.6890 -0.1349 0.2423 0.191 Uiso 1 1 calc R . .
H23B H 0.7636 -0.0468 0.2711 0.191 Uiso 1 1 calc R . .
H23C H 0.7076 -0.0564 0.1889 0.191 Uiso 1 1 calc R . .
C24 C 0.5648(11) -0.0216(12) 0.3202(5) 0.172(7) Uani 1 1 d . . .
H24A H 0.5098 0.0278 0.3240 0.258 Uiso 1 1 calc R . .
H24B H 0.6401 -0.0113 0.3531 0.258 Uiso 1 1 calc R . .
H24C H 0.5302 -0.0787 0.3316 0.258 Uiso 1 1 calc R . .
O8 O 0.3739(13) -0.4465(14) 0.0574(13) 0.316(11) Uani 1 1 d . . .
C25 C 0.4490(18) -0.3833(18) 0.0424(12) 0.214(12) Uani 1 1 d . . .
H25 H 0.4195 -0.3386 0.0082 0.257 Uiso 1 1 calc R . .
N2 N 0.5526(19) -0.3814(11) 0.0708(8) 0.175(5) Uani 1 1 d . . .
C26 C 0.6349(15) -0.3142(16) 0.0678(9) 0.215(11) Uani 1 1 d . . .
H26A H 0.6122 -0.2811 0.0234 0.322 Uiso 1 1 calc R . .
H26B H 0.7135 -0.3413 0.0705 0.322 Uiso 1 1 calc R . .
H26C H 0.6374 -0.2727 0.1074 0.322 Uiso 1 1 calc R . .
C27 C 0.580(4) -0.4580(18) 0.1146(17) 0.44(3) Uani 1 1 d . . .
H27A H 0.6283 -0.5000 0.0930 0.666 Uiso 1 1 calc R . .
H27B H 0.5065 -0.4878 0.1201 0.666 Uiso 1 1 calc R . .
H27C H 0.6248 -0.4393 0.1608 0.666 Uiso 1 1 calc R . .
O9 O 0.5460(10) -0.2856(11) 0.2208(7) 0.228(7) Uani 1 1 d . . .
C28 C 0.4493(11) -0.3228(11) 0.2306(8) 0.147(6) Uani 1 1 d . . .
H28 H 0.4510 -0.3736 0.2606 0.177 Uiso 1 1 calc R . .
N3 N 0.3506(6) -0.2887(4) 0.1985(4) 0.0779(19) Uani 1 1 d . . .
C29 C 0.2417(10) -0.3341(8) 0.2046(6) 0.112(4) Uani 1 1 d . . .
H29A H 0.2213 -0.3191 0.2500 0.168 Uiso 1 1 calc R . .
H29B H 0.2525 -0.3994 0.2016 0.168 Uiso 1 1 calc R . .
H29C H 0.1774 -0.3145 0.1663 0.168 Uiso 1 1 calc R . .
C30 C 0.3441(17) -0.2120(9) 0.1574(12) 0.240(11) Uani 1 1 d . . .
H30A H 0.3047 -0.1639 0.1786 0.360 Uiso 1 1 calc R . .
H30B H 0.2987 -0.2252 0.1101 0.360 Uiso 1 1 calc R . .
H30C H 0.4245 -0.1927 0.1543 0.360 Uiso 1 1 calc R . .
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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O2 Cd1 O2 180.00(17) . 3 ?
O2 Cd1 O4 92.84(13) . 4_655 ?
O2 Cd1 O4 87.16(13) 3 4_655 ?
O2 Cd1 O4 87.16(13) . 2_455 ?
O2 Cd1 O4 92.84(13) 3 2_455 ?
O4 Cd1 O4 180.00(16) 4_655 2_455 ?
O2 Cd1 O6 86.89(12) . 3 ?
O2 Cd1 O6 93.11(12) 3 3 ?
O4 Cd1 O6 89.50(13) 4_655 3 ?
O4 Cd1 O6 90.50(13) 2_455 3 ?
O2 Cd1 O6 93.11(12) . . ?
O2 Cd1 O6 86.89(12) 3 . ?
O4 Cd1 O6 90.50(13) 4_655 . ?
O4 Cd1 O6 89.50(13) 2_455 . ?
O6 Cd1 O6 180.00(17) 3 . ?
O5 Zn1 O1 115.45(15) . . ?
O5 Zn1 O3 117.02(14) . 4_655 ?
O1 Zn1 O3 117.74(15) . 4_655 ?
O5 Zn1 O7 110.41(14) . . ?
O1 Zn1 O7 94.63(15) . . ?
O3 Zn1 O7 96.49(15) 4_655 . ?
C1 O1 Zn1 122.2(3) . . ?
C1 O2 Cd1 130.6(3) . . ?
C14 O3 Zn1 117.3(3) . 4_556 ?
C14 O4 Cd1 134.3(3) . 2_445 ?
C15 O5 Zn1 115.6(3) . . ?
C15 O6 Cd1 134.6(3) . . ?
O2 C1 O1 125.5(4) . . ?
O2 C1 C2 118.7(4) . . ?
O1 C1 C2 115.7(4) . . ?
C7 C2 C3 118.7(4) . . ?
C7 C2 C1 120.6(4) . . ?
C3 C2 C1 120.8(4) . . ?
C4 C3 C2 120.6(5) . . ?
C3 C4 C5 121.7(5) . . ?
C4 C5 C6 117.8(4) . . ?
C4 C5 C8 121.3(4) . . ?
C6 C5 C8 120.9(4) . . ?
C5 C6 C7 120.9(5) . . ?
C2 C7 C6 120.4(5) . . ?
C13 C8 C9 118.9(4) . . ?
C13 C8 C5 121.0(4) . . ?
C9 C8 C5 120.1(4) . . ?
C10 C9 C8 120.9(4) . . ?
C9 C10 C11 119.7(4) . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 C14 119.6(4) . . ?
C10 C11 C14 121.1(4) . . ?
C11 C12 C13 120.7(5) . . ?
C8 C13 C12 120.5(5) . . ?
O4 C14 O3 124.6(4) . . ?
O4 C14 C11 118.6(4) . . ?
O3 C14 C11 116.8(4) . . ?
O6 C15 O5 124.6(4) . . ?
O6 C15 C16 119.0(4) . . ?
O5 C15 C16 116.3(4) . . ?
C21 C16 C17 117.7(5) . . ?
C21 C16 C15 121.7(5) . . ?
C17 C16 C15 120.6(5) . . ?
C16 C17 C18 120.9(5) . . ?
C19 C18 C17 121.0(6) . . ?
C20 C19 C18 118.1(5) . . ?
C20 C19 C19 120.6(6) . 3_565 ?
C18 C19 C19 121.2(6) . 3_565 ?
C19 C20 C21 121.0(6) . . ?
C16 C21 C20 121.2(6) . . ?
C22 O7 Zn1 124.7(4) . . ?
O7 C22 N1 125.4(6) . . ?
C22 N1 C23 122.0(8) . . ?
C22 N1 C24 120.0(7) . . ?
C23 N1 C24 117.8(8) . . ?
N2 C25 O8 122(3) . . ?
C25 N2 C26 128.2(19) . . ?
C25 N2 C27 110(3) . . ?
C26 N2 C27 122(3) . . ?
N3 C28 O9 117.6(13) . . ?
C28 N3 C30 123.0(12) . . ?
C28 N3 C29 118.1(9) . . ?
C30 N3 C29 118.8(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.171(3) . ?
Cd1 O2 2.171(3) 3 ?
Cd1 O4 2.177(4) 4_655 ?
Cd1 O4 2.177(4) 2_455 ?
Cd1 O6 2.205(3) 3 ?
Cd1 O6 2.205(3) . ?
Zn1 O5 1.934(3) . ?
Zn1 O1 1.935(3) . ?
Zn1 O3 1.952(3) 4_655 ?
Zn1 O7 2.007(3) . ?
O1 C1 1.274(6) . ?
O2 C1 1.241(6) . ?
O3 C14 1.262(6) . ?
O3 Zn1 1.952(3) 4_556 ?
O4 C14 1.232(6) . ?
O4 Cd1 2.177(4) 2_445 ?
O5 C15 1.270(6) . ?
O6 C15 1.241(6) . ?
C1 C2 1.501(6) . ?
C2 C7 1.377(7) . ?
C2 C3 1.384(7) . ?
C3 C4 1.364(7) . ?
C4 C5 1.379(7) . ?
C5 C6 1.385(7) . ?
C5 C8 1.486(6) . ?
C6 C7 1.387(7) . ?
C8 C13 1.380(7) . ?
C8 C9 1.393(7) . ?
C9 C10 1.387(6) . ?
C10 C11 1.392(7) . ?
C11 C12 1.382(7) . ?
C11 C14 1.497(6) . ?
C12 C13 1.386(7) . ?
C15 C16 1.492(6) . ?
C16 C21 1.362(8) . ?
C16 C17 1.369(8) . ?
C17 C18 1.396(7) . ?
C18 C19 1.363(8) . ?
C19 C20 1.357(9) . ?
C19 C19 1.511(9) 3_565 ?
C20 C21 1.396(8) . ?
O7 C22 1.234(7) . ?
C22 N1 1.270(8) . ?
N1 C23 1.472(11) . ?
N1 C24 1.476(12) . ?
O8 C25 1.34(3) . ?
C25 N2 1.21(2) . ?
N2 C26 1.38(2) . ?
N2 C27 1.42(2) . ?
O9 C28 1.288(16) . ?
C28 N3 1.283(13) . ?
N3 C30 1.382(14) . ?
N3 C29 1.447(12) . ?
