#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:29:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180437 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210624.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_7210624
loop_
_publ_author_name
'Yuan, Fei'
'Xie, Juan'
'Hu, Huai-Ming'
'Yuan, Chun-Mei'
'Xu, Bing'
'Yang, Meng-Lin'
'Dong, Fa-Xin'
'Xue, Gang-Lin'
_publ_section_title
;
 Effect of pH/metal ion on the structure of metal--organic frameworks
 based on novel bifunctionalized ligand
 4′-carboxy-4,2′:6′,4′′-terpyridine
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1460
_journal_paper_doi               10.1039/c2ce26171e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C17 H10 Cd N3 O4'
_chemical_formula_weight         432.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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                 106.6160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6115(7)
_cell_length_b                   13.5673(11)
_cell_length_c                   13.2854(11)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     1487.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8051
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0241
_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)+(0.0284P)²+1.4510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                2793
_reflns_number_total             3021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26171e.txt
_cod_data_source_block           nw0788
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               7210624
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
Cd1 Cd 0.32312(2) 1.078681(14) 0.587567(13) 0.02283(8) Uani 1 1 d .
N1 N 0.7285(3) 0.88119(18) 1.24909(17) 0.0296(5) Uani 1 1 d .
N2 N 0.9985(3) 0.85961(16) 0.96091(16) 0.0249(5) Uani 1 1 d .
N3 N 1.4843(3) 0.69943(17) 0.90254(18) 0.0288(5) Uani 1 1 d .
O1 O 0.5280(2) 0.98161(17) 0.67993(15) 0.0374(5) Uani 1 1 d .
O2 O 0.7063(2) 0.95803(19) 0.58979(15) 0.0433(5) Uani 1 1 d .
O3 O 0.1685(2) 0.94191(14) 0.58524(14) 0.0286(4) Uani 1 1 d .
O4 O -0.0632(2) 0.87600(14) 0.49286(15) 0.0293(4) Uani 1 1 d .
C1 C 0.6151(3) 0.8939(2) 1.1573(2) 0.0339(6) Uani 1 1 d .
H1 H 0.5078 0.9003 1.1577 0.041 Uiso 1 1 calc R
C2 C 0.6490(3) 0.8981(2) 1.0626(2) 0.0327(6) Uani 1 1 d .
H2 H 0.5655 0.9076 1.0011 0.039 Uiso 1 1 calc R
C3 C 0.8072(3) 0.8881(2) 1.0580(2) 0.0250(5) Uani 1 1 d .
C4 C 0.9249(3) 0.8722(2) 1.1533(2) 0.0322(6) Uani 1 1 d .
H4 H 1.0326 0.8632 1.1550 0.039 Uiso 1 1 calc R
C5 C 0.8808(3) 0.8698(2) 1.2448(2) 0.0353(7) Uani 1 1 d .
H5 H 0.9616 0.8597 1.3075 0.042 Uiso 1 1 calc R
C6 C 0.8502(3) 0.89161(19) 0.95753(19) 0.0237(5) Uani 1 1 d .
C7 C 0.7420(3) 0.92418(19) 0.8649(2) 0.0261(5) Uani 1 1 d .
H7 H 0.6402 0.9470 0.8650 0.031 Uiso 1 1 calc R
C8 C 0.7852(3) 0.92272(18) 0.7722(2) 0.0240(5) Uani 1 1 d .
C9 C 0.9375(3) 0.8867(2) 0.7749(2) 0.0253(5) Uani 1 1 d .
H9 H 0.9702 0.8835 0.7140 0.030 Uiso 1 1 calc R
C10 C 1.0400(3) 0.85540(18) 0.8711(2) 0.0239(5) Uani 1 1 d .
C11 C 1.4247(3) 0.7606(2) 0.8215(2) 0.0309(6) Uani 1 1 d .
H11 H 1.4816 0.7671 0.7720 0.037 Uiso 1 1 calc R
C12 C 1.2848(3) 0.8143(2) 0.8071(2) 0.0311(6) Uani 1 1 d .
H12 H 1.2478 0.8548 0.7487 0.037 Uiso 1 1 calc R
C13 C 1.1991(3) 0.80708(19) 0.8813(2) 0.0240(5) Uani 1 1 d .
C14 C 1.2618(3) 0.7451(2) 0.9666(2) 0.0296(6) Uani 1 1 d .
H14 H 1.2093 0.7390 1.0185 0.035 Uiso 1 1 calc R
C15 C 1.4014(3) 0.6929(2) 0.9740(2) 0.0326(6) Uani 1 1 d .
H15 H 1.4403 0.6512 1.0311 0.039 Uiso 1 1 calc R
C16 C 0.6642(3) 0.9573(2) 0.67135(19) 0.0256(5) Uani 1 1 d .
C17 C 0.0298(3) 0.94776(19) 0.52233(19) 0.0225(5) 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
O1 Cd1 O4 157.44(7) . 3_576
O1 Cd1 O3 83.98(7) . .
O4 Cd1 O3 73.78(6) 3_576 .
O1 Cd1 N3 86.91(8) . 2_756
O4 Cd1 N3 115.47(7) 3_576 2_756
O3 Cd1 N3 170.48(7) . 2_756
O1 Cd1 O2 105.32(7) . 3_676
O4 Cd1 O2 77.10(7) 3_576 3_676
O3 Cd1 O2 85.35(8) . 3_676
N3 Cd1 O2 94.42(8) 2_756 3_676
O1 Cd1 N1 87.64(7) . 3_677
O4 Cd1 N1 87.23(7) 3_576 3_677
O3 Cd1 N1 86.47(8) . 3_677
N3 Cd1 N1 95.93(8) 2_756 3_677
O2 Cd1 N1 163.83(8) 3_676 3_677
C1 N1 C5 116.4(2) . .
C1 N1 Cd1 121.32(18) . 3_677
C5 N1 Cd1 120.13(18) . 3_677
C6 N2 C10 118.6(2) . .
C11 N3 C15 116.7(2) . .
C11 N3 Cd1 126.07(17) . 2_746
C15 N3 Cd1 115.56(18) . 2_746
C16 O1 Cd1 135.08(17) . .
C16 O2 Cd1 154.4(2) . 3_676
C17 O3 Cd1 113.61(16) . .
C17 O4 Cd1 113.16(16) . 3_576
N1 C1 C2 123.4(3) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 120.3(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C2 C3 C4 116.3(2) . .
C2 C3 C6 122.5(2) . .
C4 C3 C6 121.2(2) . .
C5 C4 C3 119.6(2) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 123.9(3) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
N2 C6 C7 121.8(2) . .
N2 C6 C3 116.2(2) . .
C7 C6 C3 122.1(2) . .
C8 C7 C6 120.1(2) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C9 118.3(2) . .
C7 C8 C16 119.3(2) . .
C9 C8 C16 122.4(2) . .
C8 C9 C10 118.4(2) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
N2 C10 C9 122.8(2) . .
N2 C10 C13 114.2(2) . .
C9 C10 C13 122.8(2) . .
N3 C11 C12 124.0(2) . .
N3 C11 H11 118.0 . .
C12 C11 H11 118.0 . .
C11 C12 C13 119.0(2) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C14 C13 C12 117.3(2) . .
C14 C13 C10 118.2(2) . .
C12 C13 C10 124.3(2) . .
C15 C14 C13 119.8(2) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
N3 C15 C14 123.1(2) . .
N3 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
O2 C16 O1 126.4(2) . .
O2 C16 C8 118.5(2) . .
O1 C16 C8 115.1(2) . .
O3 C17 O4 124.4(2) . .
O3 C17 C17 117.3(3) . 3_576
O4 C17 C17 118.4(3) . 3_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2614(18) .
Cd1 O4 2.2720(18) 3_576
Cd1 O3 2.2790(18) .
Cd1 N3 2.308(2) 2_756
Cd1 O2 2.350(2) 3_676
Cd1 N1 2.399(2) 3_677
N1 C1 1.338(3) .
N1 C5 1.338(4) .
N1 Cd1 2.399(2) 3_677
N2 C6 1.337(3) .
N2 C10 1.342(3) .
N3 C11 1.340(3) .
N3 C15 1.343(3) .
N3 Cd1 2.308(2) 2_746
O1 C16 1.255(3) .
O2 C16 1.237(3) .
O2 Cd1 2.350(2) 3_676
O3 C17 1.249(3) .
O4 C17 1.250(3) .
O4 Cd1 2.2720(18) 3_576
C1 C2 1.372(4) .
C1 H1 0.9300 .
C2 C3 1.387(4) .
C2 H2 0.9300 .
C3 C4 1.394(4) .
C3 C6 1.485(3) .
C4 C5 1.373(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.387(4) .
C7 C8 1.385(4) .
C7 H7 0.9300 .
C8 C9 1.390(3) .
C8 C16 1.518(3) .
C9 C10 1.396(3) .
C9 H9 0.9300 .
C10 C13 1.490(3) .
C11 C12 1.374(4) .
C11 H11 0.9300 .
C12 C13 1.393(4) .
C12 H12 0.9300 .
C13 C14 1.390(4) .
C14 C15 1.375(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 C17 1.566(5) 3_576
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
O4 Cd1 O1 C16 136.2(3) 3_576 .
O3 Cd1 O1 C16 126.4(3) . .
N3 Cd1 O1 C16 -50.8(3) 2_756 .
O2 Cd1 O1 C16 42.9(3) 3_676 .
N1 Cd1 O1 C16 -146.9(3) 3_677 .
O1 Cd1 O3 C17 -167.66(18) . .
O4 Cd1 O3 C17 16.21(17) 3_576 .
N3 Cd1 O3 C17 -150.7(4) 2_756 .
O2 Cd1 O3 C17 -61.69(18) 3_676 .
N1 Cd1 O3 C17 104.34(18) 3_677 .
C5 N1 C1 C2 -1.7(4) . .
Cd1 N1 C1 C2 161.8(2) 3_677 .
N1 C1 C2 C3 0.5(5) . .
C1 C2 C3 C4 1.2(4) . .
C1 C2 C3 C6 179.7(3) . .
C2 C3 C4 C5 -1.7(4) . .
C6 C3 C4 C5 179.7(3) . .
C1 N1 C5 C4 1.1(5) . .
Cd1 N1 C5 C4 -162.5(2) 3_677 .
C3 C4 C5 N1 0.6(5) . .
C10 N2 C6 C7 -2.8(4) . .
C10 N2 C6 C3 175.9(2) . .
C2 C3 C6 N2 -165.6(3) . .
C4 C3 C6 N2 12.9(4) . .
C2 C3 C6 C7 13.1(4) . .
C4 C3 C6 C7 -168.4(3) . .
N2 C6 C7 C8 1.0(4) . .
C3 C6 C7 C8 -177.6(2) . .
C6 C7 C8 C9 0.9(4) . .
C6 C7 C8 C16 179.1(2) . .
C7 C8 C9 C10 -1.0(4) . .
C16 C8 C9 C10 -179.2(2) . .
C6 N2 C10 C9 2.6(4) . .
C6 N2 C10 C13 -172.7(2) . .
C8 C9 C10 N2 -0.7(4) . .
C8 C9 C10 C13 174.2(2) . .
C15 N3 C11 C12 -1.3(4) . .
Cd1 N3 C11 C12 163.5(2) 2_746 .
N3 C11 C12 C13 1.2(5) . .
C11 C12 C13 C14 0.1(4) . .
C11 C12 C13 C10 -175.3(3) . .
N2 C10 C13 C14 20.4(4) . .
C9 C10 C13 C14 -154.9(3) . .
N2 C10 C13 C12 -164.3(3) . .
C9 C10 C13 C12 20.4(4) . .
C12 C13 C14 C15 -1.0(4) . .
C10 C13 C14 C15 174.6(3) . .
C11 N3 C15 C14 0.2(4) . .
Cd1 N3 C15 C14 -166.2(2) 2_746 .
C13 C14 C15 N3 0.9(5) . .
Cd1 O2 C16 O1 -49.9(7) 3_676 .
Cd1 O2 C16 C8 129.2(4) 3_676 .
Cd1 O1 C16 O2 -23.4(5) . .
Cd1 O1 C16 C8 157.50(19) . .
C7 C8 C16 O2 178.1(3) . .
C9 C8 C16 O2 -3.8(4) . .
C7 C8 C16 O1 -2.8(4) . .
C9 C8 C16 O1 175.4(3) . .
Cd1 O3 C17 O4 165.32(19) . .
Cd1 O3 C17 C17 -14.5(3) . 3_576
Cd1 O4 C17 O3 165.5(2) 3_576 .
Cd1 O4 C17 C17 -14.8(3) 3_576 3_576
