#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:16 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180389 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/58/7205846.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_7205846
loop_
_publ_author_name
'Wang, Xin'
'Yao, Wei'
'Qi, Yan-Fei'
'Luo, Ming-Fa'
'Wang, Yong-Hui'
'Xie, Hong-Wei'
'Yu, Yang'
'Ma, Rui-Ying'
'Li, Yang-Guang'
_publ_section_title
;
 From ladder, net to framework: Coordination polymers based on
 Zn(ii)/Cd(ii) ions and mixed bicarboxyl- and bipyridine-containing
 linear ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2542
_journal_paper_doi               10.1039/c0ce00878h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C16 H22 Cd N2 O5'
_chemical_formula_weight         434.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 108.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.910(3)
_cell_length_b                   5.8674(12)
_cell_length_c                   17.368(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1634.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11904
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.7911
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0266
_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)+(0.0270P)²+1.1372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                2486
_reflns_number_total             2867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00878h.txt
_cod_data_source_block           wx234-2
_cod_original_cell_volume        1634.3(5)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7205846
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 1.0000 0.34807(5) 0.2500 0.01804(10) Uani 1 2 d S . .
Cd2 Cd 0.5000 0.45819(6) 0.2500 0.01775(10) Uani 1 2 d S . .
O1 O 0.56098(15) 0.7303(4) 0.19303(14) 0.0324(6) Uani 1 1 d . . .
O2 O 0.53650(14) 0.4056(4) 0.12723(13) 0.0273(5) Uani 1 1 d . . .
O1W O 0.93807(14) 0.0626(4) 0.29651(13) 0.0274(5) Uani 1 1 d . . .
O5 O 0.89092(13) 0.6203(4) 0.23966(13) 0.0264(5) Uani 1 1 d . . .
O6 O 0.90166(13) 0.4418(4) 0.13174(13) 0.0251(5) Uani 1 1 d . . .
N1 N 0.38220(14) 0.2520(5) 0.18599(14) 0.0207(5) Uani 1 1 d . . .
N3 N 0.08164(15) -0.0432(4) 0.05814(15) 0.0176(5) Uani 1 1 d . . .
C1 C 0.38567(19) 0.0575(6) 0.14797(19) 0.0234(7) Uani 1 1 d . . .
H1 H 0.4381 0.0075 0.1451 0.028 Uiso 1 1 calc R . .
C2 C 0.31581(18) -0.0755(5) 0.11229(18) 0.0212(7) Uani 1 1 d . . .
H2 H 0.3208 -0.2138 0.0858 0.025 Uiso 1 1 calc R . .
C3 C 0.23857(18) -0.0055(5) 0.11549(18) 0.0189(6) Uani 1 1 d . . .
C4 C 0.23509(18) 0.1990(6) 0.15512(19) 0.0232(7) Uani 1 1 d . . .
H4 H 0.1835 0.2547 0.1584 0.028 Uiso 1 1 calc R . .
C5 C 0.30786(18) 0.3190(6) 0.18952(19) 0.0225(7) Uani 1 1 d . . .
H5 H 0.3050 0.4568 0.2172 0.027 Uiso 1 1 calc R . .
C6 C 0.16371(19) -0.1591(6) 0.0802(2) 0.0242(7) Uani 1 1 d . . .
H6A H 0.1692 -0.2337 0.0310 0.029 Uiso 1 1 calc R . .
H6B H 0.1647 -0.2804 0.1201 0.029 Uiso 1 1 calc R . .
C8 C 0.01609(17) -0.2195(5) 0.03383(18) 0.0211(6) Uani 1 1 d . . .
H8A H 0.0229 -0.3272 0.0794 0.025 Uiso 1 1 calc R . .
H8B H 0.0221 -0.3064 -0.0129 0.025 Uiso 1 1 calc R . .
C11 C 0.06989(18) 0.1140(5) -0.01064(18) 0.0196(6) Uani 1 1 d . . .
H11A H 0.0766 0.0301 -0.0576 0.024 Uiso 1 1 calc R . .
H11B H 0.1127 0.2355 0.0045 0.024 Uiso 1 1 calc R . .
C19 C 0.56261(17) 0.6064(5) 0.13391(18) 0.0188(7) Uani 1 1 d . . .
C20 C 0.59395(17) 0.7088(5) 0.06812(17) 0.0186(6) Uani 1 1 d . . .
H20 H 0.5439 0.7672 0.0245 0.022 Uiso 1 1 calc R . .
C21 C 0.63433(18) 0.5283(5) 0.02899(18) 0.0201(7) Uani 1 1 d . . .
H21A H 0.5972 0.3938 0.0142 0.024 Uiso 1 1 calc R . .
H21B H 0.6412 0.5908 -0.0215 0.024 Uiso 1 1 calc R . .
C22 C 0.71925(18) 0.4546(5) 0.08620(18) 0.0188(6) Uani 1 1 d . . .
H22A H 0.7446 0.3433 0.0582 0.023 Uiso 1 1 calc R . .
H22B H 0.7118 0.3788 0.1344 0.023 Uiso 1 1 calc R . .
C23 C 0.77785(17) 0.6601(5) 0.11362(18) 0.0181(6) Uani 1 1 d . . .
H23 H 0.7847 0.7314 0.0639 0.022 Uiso 1 1 calc R . .
C24 C 0.73870(18) 0.8377(5) 0.15429(19) 0.0209(7) Uani 1 1 d . . .
H24A H 0.7757 0.9725 0.1688 0.025 Uiso 1 1 calc R . .
H24B H 0.7329 0.7736 0.2050 0.025 Uiso 1 1 calc R . .
C25 C 0.65243(18) 0.9116(5) 0.09784(19) 0.0211(7) Uani 1 1 d . . .
H25A H 0.6270 1.0187 0.1273 0.025 Uiso 1 1 calc R . .
H25B H 0.6593 0.9930 0.0504 0.025 Uiso 1 1 calc R . .
C26 C 0.86246(17) 0.5729(5) 0.16477(18) 0.0190(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'
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'
H H 0.0000 0.0000 '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
O1W Cd1 O1W 84.13(12) . 2_755 ?
O1W Cd1 O6 98.42(8) . 2_755 ?
O1W Cd1 O6 102.38(8) 2_755 2_755 ?
O1W Cd1 O6 102.38(8) . . ?
O1W Cd1 O6 98.42(8) 2_755 . ?
O6 Cd1 O6 151.86(12) 2_755 . ?
O1W Cd1 O5 154.03(8) . 2_755 ?
O1W Cd1 O5 95.04(8) 2_755 2_755 ?
O6 Cd1 O5 56.28(8) 2_755 2_755 ?
O6 Cd1 O5 103.41(8) . 2_755 ?
O1W Cd1 O5 95.04(8) . . ?
O1W Cd1 O5 154.03(8) 2_755 . ?
O6 Cd1 O5 103.41(8) 2_755 . ?
O6 Cd1 O5 56.28(8) . . ?
O5 Cd1 O5 96.69(11) 2_755 . ?
O1W Cd1 C26 126.07(9) . 2_755 ?
O1W Cd1 C26 98.24(9) 2_755 2_755 ?
O6 Cd1 C26 28.14(9) 2_755 2_755 ?
O6 Cd1 C26 129.95(9) . 2_755 ?
O5 Cd1 C26 28.24(8) 2_755 2_755 ?
O5 Cd1 C26 103.04(8) . 2_755 ?
O1W Cd1 C26 98.24(9) . . ?
O1W Cd1 C26 126.07(9) 2_755 . ?
O6 Cd1 C26 129.95(9) 2_755 . ?
O6 Cd1 C26 28.14(9) . . ?
O5 Cd1 C26 103.04(8) 2_755 . ?
O5 Cd1 C26 28.24(8) . . ?
C26 Cd1 C26 120.92(13) 2_755 . ?
O1 Cd2 O1 91.53(12) 2_655 . ?
O1 Cd2 N1 97.84(9) 2_655 . ?
O1 Cd2 N1 126.82(9) . . ?
O1 Cd2 N1 126.82(9) 2_655 2_655 ?
O1 Cd2 N1 97.84(9) . 2_655 ?
N1 Cd2 N1 116.35(14) . 2_655 ?
O1 Cd2 O2 55.42(8) 2_655 2_655 ?
O1 Cd2 O2 138.21(8) . 2_655 ?
N1 Cd2 O2 86.26(8) . 2_655 ?
N1 Cd2 O2 86.02(8) 2_655 2_655 ?
O1 Cd2 O2 138.21(8) 2_655 . ?
O1 Cd2 O2 55.42(8) . . ?
N1 Cd2 O2 86.02(8) . . ?
N1 Cd2 O2 86.26(8) 2_655 . ?
O2 Cd2 O2 165.34(11) 2_655 . ?
O1 Cd2 C19 27.85(9) 2_655 2_655 ?
O1 Cd2 C19 115.79(9) . 2_655 ?
N1 Cd2 C19 92.63(9) . 2_655 ?
N1 Cd2 C19 107.08(9) 2_655 2_655 ?
O2 Cd2 C19 27.58(9) 2_655 2_655 ?
O2 Cd2 C19 165.59(9) . 2_655 ?
O1 Cd2 C19 115.79(9) 2_655 . ?
O1 Cd2 C19 27.85(9) . . ?
N1 Cd2 C19 107.08(9) . . ?
N1 Cd2 C19 92.63(9) 2_655 . ?
O2 Cd2 C19 165.59(9) 2_655 . ?
O2 Cd2 C19 27.58(9) . . ?
C19 Cd2 C19 142.44(14) 2_655 . ?
C19 O1 Cd2 94.50(19) . . ?
C19 O2 Cd2 88.81(18) . . ?
C26 O5 Cd1 87.89(18) . . ?
C26 O6 Cd1 94.36(18) . . ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Cd2 121.7(2) . . ?
C5 N1 Cd2 120.5(2) . . ?
C11 N3 C8 108.1(2) . . ?
C11 N3 C6 111.8(2) . . ?
C8 N3 C6 108.0(2) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 117.5(3) . . ?
C2 C3 C6 118.9(3) . . ?
C4 C3 C6 123.4(3) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N3 C6 C3 115.2(3) . . ?
N3 C6 H6A 108.5 . . ?
C3 C6 H6A 108.5 . . ?
N3 C6 H6B 108.5 . . ?
C3 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N3 C8 C11 111.1(3) . 3 ?
N3 C8 H8A 109.4 . . ?
C11 C8 H8A 109.4 3 . ?
N3 C8 H8B 109.4 . . ?
C11 C8 H8B 109.4 3 . ?
H8A C8 H8B 108.0 . . ?
N3 C11 C8 110.1(2) . 3 ?
N3 C11 H11A 109.6 . . ?
C8 C11 H11A 109.6 3 . ?
N3 C11 H11B 109.6 . . ?
C8 C11 H11B 109.6 3 . ?
H11A C11 H11B 108.2 . . ?
O2 C19 O1 121.3(3) . . ?
O2 C19 C20 119.8(3) . . ?
O1 C19 C20 118.9(3) . . ?
O2 C19 Cd2 63.61(16) . . ?
O1 C19 Cd2 57.65(16) . . ?
C20 C19 Cd2 175.2(2) . . ?
C19 C20 C25 113.2(3) . . ?
C19 C20 C21 111.7(3) . . ?
C25 C20 C21 110.9(2) . . ?
C19 C20 H20 106.9 . . ?
C25 C20 H20 106.9 . . ?
C21 C20 H20 106.9 . . ?
C22 C21 C20 111.5(2) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 111.1(3) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C26 C23 C24 115.3(2) . . ?
C26 C23 C22 108.3(2) . . ?
C24 C23 C22 110.4(2) . . ?
C26 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C22 C23 H23 107.5 . . ?
C23 C24 C25 111.1(2) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C20 C25 C24 112.1(3) . . ?
C20 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C20 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
O6 C26 O5 121.1(3) . . ?
O6 C26 C23 118.2(3) . . ?
O5 C26 C23 120.6(3) . . ?
O6 C26 Cd1 57.50(15) . . ?
O5 C26 Cd1 63.87(15) . . ?
C23 C26 Cd1 170.2(2) . . ?
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 O1W 2.257(2) . ?
Cd1 O1W 2.257(2) 2_755 ?
Cd1 O6 2.263(2) 2_755 ?
Cd1 O6 2.263(2) . ?
Cd1 O5 2.404(2) 2_755 ?
Cd1 O5 2.404(2) . ?
Cd1 C26 2.675(3) 2_755 ?
Cd1 C26 2.675(3) . ?
Cd2 O1 2.289(2) 2_655 ?
Cd2 O1 2.289(2) . ?
Cd2 N1 2.294(3) . ?
Cd2 N1 2.294(3) 2_655 ?
Cd2 O2 2.420(2) 2_655 ?
Cd2 O2 2.420(2) . ?
Cd2 C19 2.701(3) 2_655 ?
Cd2 C19 2.701(3) . ?
O1 C19 1.266(4) . ?
O2 C19 1.251(4) . ?
O5 C26 1.267(4) . ?
O6 C26 1.265(4) . ?
N1 C1 1.329(4) . ?
N1 C5 1.337(4) . ?
N3 C11 1.472(4) . ?
N3 C8 1.477(4) . ?
N3 C6 1.483(4) . ?
C1 C2 1.387(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(5) . ?
C3 C6 1.516(4) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C11 1.513(4) 3 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 C8 1.513(4) 3 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C19 C20 1.527(4) . ?
C20 C25 1.528(4) . ?
C20 C21 1.531(4) . ?
C20 H20 1.0000 . ?
C21 C22 1.527(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.537(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.514(4) . ?
C23 C24 1.523(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.539(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
