#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:44:30 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180353 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/22/7202221.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_7202221
loop_
_publ_author_name
'Zhang, Jian-Yong'
'Yue, Qi'
'Jia, Qin-Xiang'
'Cheng, Ai-Ling'
'Gao, En-Qing'
_publ_section_title
;
 Syntheses, structures and luminescence properties of cadmium(II)
 coordination polymers with in situ formed oxalate and bis(chelating)
 bridging ligands
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1443
_journal_paper_doi               10.1039/b807165a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C14 H10 Cd3 N4 O14'
_chemical_formula_weight         795.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4587(13)
_cell_length_b                   9.4587(13)
_cell_length_c                   21.123(4)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.094
_cell_measurement_theta_min      2.195
_cell_volume                     1889.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9160
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    3.437
_exptl_absorpt_correction_T_max  0.6266
_exptl_absorpt_correction_T_min  0.4803
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2079
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0268
_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)+(0.0176P)²+5.2445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                2074
_reflns_number_total             2079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807165a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P4(1)2(1)2
_cod_database_code               7202221
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+3/4'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'
'-y, -x, -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 0.96553(4) -0.03447(4) 1.0000 0.02603(13) Uani 1 2 d S . .
Cd2 Cd 0.72449(4) 0.09685(4) 0.824021(17) 0.02046(9) Uani 1 1 d . . .
C1 C 0.5215(6) -0.1527(6) 0.7907(3) 0.0279(11) Uani 1 1 d . . .
C2 C 0.6629(6) -0.2230(6) 0.8001(2) 0.0233(10) Uani 1 1 d . . .
C3 C 0.7969(7) -0.4240(6) 0.8002(3) 0.0328(12) Uani 1 1 d . . .
H3A H 0.8045 -0.5215 0.7958 0.039 Uiso 1 1 calc R . .
C4 C 0.9135(8) -0.3479(7) 0.8152(3) 0.0420(15) Uani 1 1 d . . .
H4A H 1.0014 -0.3912 0.8188 0.050 Uiso 1 1 calc R . .
C5 C 0.8983(7) -0.2041(6) 0.8249(3) 0.0361(12) Uani 1 1 d . . .
H5A H 0.9762 -0.1499 0.8362 0.043 Uiso 1 1 calc RD . .
C6 C 1.0045(5) 0.1718(5) 0.8962(2) 0.0208(9) Uani 1 1 d . . .
C7 C 1.0070(5) 0.2635(5) 0.8350(2) 0.0196(9) Uani 1 1 d . . .
N1 N 0.7707(5) -0.1424(5) 0.8179(2) 0.0269(9) Uani 1 1 d . . .
N2 N 0.6700(5) -0.3619(5) 0.7916(2) 0.0275(10) Uani 1 1 d . . .
O1 O 0.5145(4) -0.0232(4) 0.8028(2) 0.0308(8) Uani 1 1 d . . .
O2 O 0.4237(5) -0.2282(4) 0.7721(2) 0.0392(10) Uani 1 1 d . . .
O3 O 0.9119(4) 0.0772(4) 0.90044(16) 0.0248(7) Uani 1 1 d . . .
O4 O 1.0949(4) 0.1969(4) 0.93744(17) 0.0263(7) Uani 1 1 d . . .
O5 O 0.9115(4) 0.2391(4) 0.79454(15) 0.0230(7) Uani 1 1 d . . .
O6 O 1.1028(4) 0.3514(4) 0.83068(18) 0.0308(8) Uani 1 1 d . . .
O7 O 1.1896(11) -0.041(2) 0.8090(6) 0.235(9) Uani 1 1 d D . .
H7B H 1.129(5) 0.001(4) 0.7855(18) 0.352 Uiso 1 1 d D . .
H7A H 1.268(10) -0.04(3) 0.787(7) 0.352 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
_geom_angle_publ_flag
O2 Cd1 O2 73.3(2) 7_545 2_546 ?
O2 Cd1 N2 70.17(15) 7_545 7_545 ?
O2 Cd1 N2 143.29(17) 2_546 7_545 ?
O2 Cd1 N2 143.29(17) 7_545 2_546 ?
O2 Cd1 N2 70.17(15) 2_546 2_546 ?
N2 Cd1 N2 146.5(2) 7_545 2_546 ?
O2 Cd1 O3 102.26(14) 7_545 5_647 ?
O2 Cd1 O3 92.68(15) 2_546 5_647 ?
N2 Cd1 O3 91.69(15) 7_545 5_647 ?
N2 Cd1 O3 82.97(15) 2_546 5_647 ?
O2 Cd1 O3 92.68(15) 7_545 . ?
O2 Cd1 O3 102.26(14) 2_546 . ?
N2 Cd1 O3 82.97(15) 7_545 . ?
N2 Cd1 O3 91.69(15) 2_546 . ?
O3 Cd1 O3 161.42(17) 5_647 . ?
O2 Cd1 O4 129.89(14) 7_545 . ?
O2 Cd1 O4 136.45(13) 2_546 . ?
N2 Cd1 O4 73.62(15) 7_545 . ?
N2 Cd1 O4 77.96(14) 2_546 . ?
O3 Cd1 O4 112.36(12) 5_647 . ?
O3 Cd1 O4 49.06(11) . . ?
N1 Cd2 O5 114.28(15) . . ?
N1 Cd2 O4 156.90(15) . 2_456 ?
O5 Cd2 O4 83.49(13) . 2_456 ?
N1 Cd2 O1 70.92(16) . . ?
O5 Cd2 O1 152.25(13) . . ?
O4 Cd2 O1 86.51(14) 2_456 . ?
N1 Cd2 O6 109.98(15) . 2_456 ?
O5 Cd2 O6 118.76(14) . 2_456 ?
O4 Cd2 O6 70.00(13) 2_456 2_456 ?
O1 Cd2 O6 81.38(15) . 2_456 ?
N1 Cd2 O3 79.76(14) . . ?
O5 Cd2 O3 70.19(12) . . ?
O4 Cd2 O3 121.69(13) 2_456 . ?
O1 Cd2 O3 136.01(13) . . ?
O6 Cd2 O3 78.68(13) 2_456 . ?
N1 Cd2 O5 83.59(14) . 8_666 ?
O5 Cd2 O5 69.30(14) . 8_666 ?
O4 Cd2 O5 89.71(12) 2_456 8_666 ?
O1 Cd2 O5 84.87(13) . 8_666 ?
O6 Cd2 O5 156.03(13) 2_456 8_666 ?
O3 Cd2 O5 124.17(12) . 8_666 ?
O2 C1 O1 126.3(5) . . ?
O2 C1 C2 116.9(5) . . ?
O1 C1 C2 116.8(5) . . ?
N2 C2 N1 124.6(5) . . ?
N2 C2 C1 117.6(5) . . ?
N1 C2 C1 117.8(5) . . ?
N2 C3 C4 121.7(5) . . ?
N2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 C5 118.2(6) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
N1 C5 C4 120.2(6) . . ?
N1 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
O4 C6 O3 124.4(5) . . ?
O4 C6 C7 117.7(4) . . ?
O3 C6 C7 117.8(4) . . ?
O6 C7 O5 126.7(5) . . ?
O6 C7 C6 116.6(4) . . ?
O5 C7 C6 116.7(4) . . ?
C2 N1 C5 118.0(5) . . ?
C2 N1 Cd2 115.7(4) . . ?
C5 N1 Cd2 126.0(4) . . ?
C2 N2 C3 117.3(5) . . ?
C2 N2 Cd1 115.1(4) . 2_446 ?
C3 N2 Cd1 127.1(4) . 2_446 ?
C1 O1 Cd2 118.1(4) . . ?
C1 O2 Cd1 119.7(4) . 2_446 ?
C6 O3 Cd2 114.3(3) . . ?
C6 O3 Cd1 103.2(3) . . ?
Cd2 O3 Cd1 140.85(16) . . ?
C6 O4 Cd2 116.8(3) . 2_556 ?
C6 O4 Cd1 83.3(3) . . ?
Cd2 O4 Cd1 158.03(15) 2_556 . ?
C7 O5 Cd2 118.1(3) . . ?
C7 O5 Cd2 131.8(3) . 8_666 ?
Cd2 O5 Cd2 108.82(13) . 8_666 ?
C7 O6 Cd2 115.7(3) . 2_556 ?
H7B O7 H7A 105(6) . . ?
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 2.327(4) 7_545 ?
Cd1 O2 2.327(4) 2_546 ?
Cd1 N2 2.340(5) 7_545 ?
Cd1 N2 2.340(5) 2_546 ?
Cd1 O3 2.407(3) 5_647 ?
Cd1 O3 2.407(3) . ?
Cd1 O4 2.834(4) . ?
Cd2 N1 2.308(4) . ?
Cd2 O5 2.308(4) . ?
Cd2 O4 2.317(4) 2_456 ?
Cd2 O1 2.331(4) . ?
Cd2 O6 2.370(4) 2_456 ?
Cd2 O3 2.405(4) . ?
Cd2 O5 2.529(3) 8_666 ?
C1 O2 1.232(7) . ?
C1 O1 1.254(7) . ?
C1 C2 1.507(8) . ?
C2 N2 1.327(7) . ?
C2 N1 1.328(7) . ?
C3 N2 1.349(7) . ?
C3 C4 1.354(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(9) . ?
C4 H4A 0.9300 . ?
C5 N1 1.349(7) . ?
C5 H5A 0.9300 . ?
C6 O4 1.243(6) . ?
C6 O3 1.255(6) . ?
C6 C7 1.557(7) . ?
C7 O6 1.234(6) . ?
C7 O5 1.264(6) . ?
N2 Cd1 2.340(5) 2_446 ?
O2 Cd1 2.327(4) 2_446 ?
O4 Cd2 2.317(4) 2_556 ?
O5 Cd2 2.529(3) 8_666 ?
O6 Cd2 2.370(4) 2_556 ?
O7 H7B 0.86(4) . ?
O7 H7A 0.88(4) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 N2 -4.0(8) . . . . ?
O1 C1 C2 N2 175.5(5) . . . . ?
O2 C1 C2 N1 177.6(5) . . . . ?
O1 C1 C2 N1 -2.8(8) . . . . ?
N2 C3 C4 C5 3.4(10) . . . . ?
C3 C4 C5 N1 -1.6(10) . . . . ?
O4 C6 C7 O6 2.9(7) . . . . ?
O3 C6 C7 O6 -176.8(5) . . . . ?
O4 C6 C7 O5 -177.9(4) . . . . ?
O3 C6 C7 O5 2.4(7) . . . . ?
N2 C2 N1 C5 3.5(8) . . . . ?
C1 C2 N1 C5 -178.3(5) . . . . ?
N2 C2 N1 Cd2 177.4(4) . . . . ?
C1 C2 N1 Cd2 -4.4(6) . . . . ?
C4 C5 N1 C2 -1.7(9) . . . . ?
C4 C5 N1 Cd2 -174.9(5) . . . . ?
O5 Cd2 N1 C2 -144.5(3) . . . . ?
O4 Cd2 N1 C2 -6.7(6) 2_456 . . . ?
O1 Cd2 N1 C2 6.1(4) . . . . ?
O6 Cd2 N1 C2 79.0(4) 2_456 . . . ?
O3 Cd2 N1 C2 152.8(4) . . . . ?
O5 Cd2 N1 C2 -80.7(4) 8_666 . . . ?
O5 Cd2 N1 C5 28.8(5) . . . . ?
O4 Cd2 N1 C5 166.6(4) 2_456 . . . ?
O1 Cd2 N1 C5 179.5(5) . . . . ?
O6 Cd2 N1 C5 -107.7(5) 2_456 . . . ?
O3 Cd2 N1 C5 -33.8(5) . . . . ?
O5 Cd2 N1 C5 92.7(5) 8_666 . . . ?
N1 C2 N2 C3 -1.8(8) . . . . ?
C1 C2 N2 C3 180.0(5) . . . . ?
N1 C2 N2 Cd1 -173.9(4) . . . 2_446 ?
C1 C2 N2 Cd1 7.9(6) . . . 2_446 ?
C4 C3 N2 C2 -1.8(9) . . . . ?
C4 C3 N2 Cd1 169.2(5) . . . 2_446 ?
O2 C1 O1 Cd2 -171.9(5) . . . . ?
C2 C1 O1 Cd2 8.6(7) . . . . ?
N1 Cd2 O1 C1 -8.0(4) . . . . ?
O5 Cd2 O1 C1 98.1(5) . . . . ?
O4 Cd2 O1 C1 167.0(4) 2_456 . . . ?
O6 Cd2 O1 C1 -122.7(4) 2_456 . . . ?
O3 Cd2 O1 C1 -59.0(5) . . . . ?
O5 Cd2 O1 C1 76.9(4) 8_666 . . . ?
O1 C1 O2 Cd1 178.2(5) . . . 2_446 ?
C2 C1 O2 Cd1 -2.2(7) . . . 2_446 ?
O4 C6 O3 Cd2 166.1(4) . . . . ?
C7 C6 O3 Cd2 -14.2(5) . . . . ?
O4 C6 O3 Cd1 -2.3(6) . . . . ?
C7 C6 O3 Cd1 177.4(3) . . . . ?
N1 Cd2 O3 C6 135.2(4) . . . . ?
O5 Cd2 O3 C6 14.5(3) . . . . ?
O4 Cd2 O3 C6 -54.1(4) 2_456 . . . ?
O1 Cd2 O3 C6 -176.6(3) . . . . ?
O6 Cd2 O3 C6 -111.9(3) 2_456 . . . ?
O5 Cd2 O3 C6 60.2(4) 8_666 . . . ?
N1 Cd2 O3 Cd1 -62.9(3) . . . . ?
O5 Cd2 O3 Cd1 176.5(3) . . . . ?
O4 Cd2 O3 Cd1 107.9(3) 2_456 . . . ?
O1 Cd2 O3 Cd1 -14.6(4) . . . . ?
O6 Cd2 O3 Cd1 50.1(3) 2_456 . . . ?
O5 Cd2 O3 Cd1 -137.8(2) 8_666 . . . ?
O2 Cd1 O3 C6 145.1(3) 7_545 . . . ?
O2 Cd1 O3 C6 -141.4(3) 2_546 . . . ?
N2 Cd1 O3 C6 75.5(3) 7_545 . . . ?
N2 Cd1 O3 C6 -71.3(3) 2_546 . . . ?
O3 Cd1 O3 C6 1.4(3) 5_647 . . . ?
O4 Cd1 O3 C6 1.1(3) . . . . ?
O2 Cd1 O3 Cd2 -18.0(3) 7_545 . . . ?
O2 Cd1 O3 Cd2 55.4(3) 2_546 . . . ?
N2 Cd1 O3 Cd2 -87.7(3) 7_545 . . . ?
N2 Cd1 O3 Cd2 125.5(3) 2_546 . . . ?
O3 Cd1 O3 Cd2 -161.8(3) 5_647 . . . ?
O4 Cd1 O3 Cd2 -162.1(3) . . . . ?
O3 C6 O4 Cd2 -168.7(4) . . . 2_556 ?
C7 C6 O4 Cd2 11.6(6) . . . 2_556 ?
O3 C6 O4 Cd1 1.9(5) . . . . ?
C7 C6 O4 Cd1 -177.7(4) . . . . ?
O2 Cd1 O4 C6 -51.0(3) 7_545 . . . ?
O2 Cd1 O4 C6 58.6(4) 2_546 . . . ?
N2 Cd1 O4 C6 -96.0(3) 7_545 . . . ?
N2 Cd1 O4 C6 101.9(3) 2_546 . . . ?
O3 Cd1 O4 C6 179.0(3) 5_647 . . . ?
O3 Cd1 O4 C6 -1.1(3) . . . . ?
O2 Cd1 O4 Cd2 106.2(5) 7_545 . . 2_556 ?
O2 Cd1 O4 Cd2 -144.3(4) 2_546 . . 2_556 ?
N2 Cd1 O4 Cd2 61.1(5) 7_545 . . 2_556 ?
N2 Cd1 O4 Cd2 -101.0(5) 2_546 . . 2_556 ?
O3 Cd1 O4 Cd2 -23.9(5) 5_647 . . 2_556 ?
O3 Cd1 O4 Cd2 156.0(6) . . . 2_556 ?
O6 C7 O5 Cd2 -169.2(4) . . . . ?
C6 C7 O5 Cd2 11.7(5) . . . . ?
O6 C7 O5 Cd2 25.1(8) . . . 8_666 ?
C6 C7 O5 Cd2 -154.0(3) . . . 8_666 ?
N1 Cd2 O5 C7 -82.0(4) . . . . ?
O4 Cd2 O5 C7 113.4(3) 2_456 . . . ?
O1 Cd2 O5 C7 -177.0(3) . . . . ?
O6 Cd2 O5 C7 50.5(4) 2_456 . . . ?
O3 Cd2 O5 C7 -13.7(3) . . . . ?
O5 Cd2 O5 C7 -154.4(3) 8_666 . . . ?
N1 Cd2 O5 Cd2 86.79(17) . . . 8_666 ?
O4 Cd2 O5 Cd2 -77.83(14) 2_456 . . 8_666 ?
O1 Cd2 O5 Cd2 -8.2(4) . . . 8_666 ?
O6 Cd2 O5 Cd2 -140.74(14) 2_456 . . 8_666 ?
O3 Cd2 O5 Cd2 155.08(17) . . . 8_666 ?
O5 Cd2 O5 Cd2 14.34(17) 8_666 . . 8_666 ?
O5 C7 O6 Cd2 165.6(4) . . . 2_556 ?
C6 C7 O6 Cd2 -15.3(6) . . . 2_556 ?
