#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:32:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180439 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/08/7210876.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_7210876
loop_
_publ_author_name
'Xu, Na'
'Yang, Jin'
'He, Yuan-Chun'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Syntheses, structures, luminescent sensor, and magnetism of a series of
 coordination polymers constructed by
 3-carboxy-1-(4′-carboxy-benzyl)-2-oxidopyridinium
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              7360
_journal_paper_doi               10.1039/c3ce40850g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C38 H30 Cd2 N4 O12'
_chemical_formula_sum            'C38 H30 Cd2 N4 O12'
_chemical_formula_weight         959.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.997(6)
_cell_angle_beta                 94.233(6)
_cell_angle_gamma                107.480(6)
_cell_formula_units_Z            1
_cell_length_a                   7.9160(6)
_cell_length_b                   9.8470(6)
_cell_length_c                   12.3770(9)
_cell_measurement_reflns_used    1830
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2046
_cell_measurement_theta_min      3.1877
_cell_volume                     881.65(12)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6342
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.7930
_exptl_absorpt_correction_T_min  0.7660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3998
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0486
_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)+(0.0108P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                3011
_reflns_number_total             3998
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40850g.txt
_cod_data_source_block           Compound-7
_cod_original_cell_volume        881.65(11)
_cod_database_code               7210876
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.65083(4) 0.05839(3) 0.89914(3) 0.02889(10) Uani 1 1 d .
C14 C 0.3432(7) -0.1951(5) 0.7008(4) 0.0373(11) Uani 1 1 d .
C11 C 0.3539(6) -0.2730(5) 0.5808(4) 0.0360(11) Uani 1 1 d .
C10 C 0.2391(7) -0.4138(5) 0.5296(4) 0.0518(15) Uani 1 1 d .
H10 H 0.1607 -0.4637 0.5704 0.062 Uiso 1 1 calc R
C9 C 0.2387(7) -0.4821(5) 0.4180(4) 0.0592(17) Uani 1 1 d .
H9 H 0.1569 -0.5761 0.3840 0.071 Uiso 1 1 calc R
C8 C 0.3567(6) -0.4140(4) 0.3566(4) 0.0335(11) Uani 1 1 d .
C13 C 0.4749(6) -0.2757(5) 0.4080(4) 0.0481(14) Uani 1 1 d .
H13 H 0.5568 -0.2279 0.3680 0.058 Uiso 1 1 calc R
C12 C 0.4739(6) -0.2052(5) 0.5203(4) 0.0480(14) Uani 1 1 d .
H12 H 0.5556 -0.1112 0.5543 0.058 Uiso 1 1 calc R
C7 C 0.3378(6) -0.4915(4) 0.2327(4) 0.0400(12) Uani 1 1 d .
H7A H 0.3115 -0.5968 0.2236 0.048 Uiso 1 1 calc R
H7B H 0.2363 -0.4788 0.1923 0.048 Uiso 1 1 calc R
C5 C 0.6272(7) -0.5012(5) 0.1838(4) 0.0420(12) Uani 1 1 d .
H5 H 0.6167 -0.5731 0.2220 0.050 Uiso 1 1 calc R
C4 C 0.7709(7) -0.4621(5) 0.1322(4) 0.0447(13) Uani 1 1 d .
H4 H 0.8599 -0.5056 0.1350 0.054 Uiso 1 1 calc R
C3 C 0.7833(6) -0.3548(4) 0.0746(4) 0.0368(11) Uani 1 1 d .
H3 H 0.8820 -0.3275 0.0386 0.044 Uiso 1 1 calc R
C2 C 0.6546(5) -0.2880(4) 0.0691(3) 0.0245(9) Uani 1 1 d .
C1 C 0.5026(6) -0.3261(4) 0.1276(3) 0.0280(10) Uani 1 1 d .
C6 C 0.6747(5) -0.1808(4) -0.0006(3) 0.0266(10) Uani 1 1 d .
C15 C 0.8562(7) 0.1507(5) 0.7005(4) 0.0519(15) Uani 1 1 d .
H15 H 0.8187 0.2321 0.7259 0.062 Uiso 1 1 calc R
C16 C 0.9132(7) 0.1314(5) 0.5979(4) 0.0478(14) Uani 1 1 d .
H16 H 0.9122 0.1980 0.5561 0.057 Uiso 1 1 calc R
C17 C 0.9715(5) 0.0143(4) 0.5568(4) 0.0309(10) Uani 1 1 d .
C18 C 0.9766(7) -0.0741(6) 0.6266(4) 0.0562(16) Uani 1 1 d .
H18 H 1.0224 -0.1515 0.6056 0.067 Uiso 1 1 calc R
C19 C 0.9134(7) -0.0477(6) 0.7281(4) 0.0567(16) Uani 1 1 d .
H19 H 0.9150 -0.1112 0.7725 0.068 Uiso 1 1 calc R
N1 N 0.4975(5) -0.4378(3) 0.1809(3) 0.0337(9) Uani 1 1 d .
N2 N 0.8504(5) 0.0627(4) 0.7662(3) 0.0371(9) Uani 1 1 d .
O4 O 0.4552(5) -0.0676(4) 0.7415(3) 0.0633(11) Uani 1 1 d .
O5 O 0.2229(4) -0.2582(3) 0.7469(3) 0.0465(9) Uani 1 1 d .
O3 O 0.8027(4) -0.1576(3) -0.0536(3) 0.0423(8) Uani 1 1 d .
O2 O 0.5561(4) -0.1190(3) -0.0078(2) 0.0344(7) Uani 1 1 d .
O1 O 0.3782(4) -0.2747(3) 0.1334(2) 0.0374(8) Uani 1 1 d .
O1W O 0.8667(4) 0.1986(3) 1.0493(3) 0.0345(8) Uani 1 1 d D
H1B H 0.828(6) 0.203(5) 1.104(4) 0.052 Uiso 1 1 d .
H1A H 0.966(3) 0.174(5) 1.059(4) 0.052 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
O4 Cd1 O1W 174.45(12) . .
O4 Cd1 O2 95.25(12) . 1_556
O1W Cd1 O2 89.85(11) . 1_556
O4 Cd1 O2 96.19(11) . 2_656
O1W Cd1 O2 87.45(10) . 2_656
O2 Cd1 O2 72.17(10) 1_556 2_656
O4 Cd1 O1 87.69(12) . 2_656
O1W Cd1 O1 89.34(11) . 2_656
O2 Cd1 O1 145.68(9) 1_556 2_656
O2 Cd1 O1 73.52(9) 2_656 2_656
O4 Cd1 N2 80.32(13) . .
O1W Cd1 N2 94.87(12) . .
O2 Cd1 N2 126.88(11) 1_556 .
O2 Cd1 N2 160.73(11) 2_656 .
O1 Cd1 N2 87.36(11) 2_656 .
O5 C14 O4 126.2(4) . .
O5 C14 C11 118.1(4) . .
O4 C14 C11 115.6(4) . .
C12 C11 C10 118.3(4) . .
C12 C11 C14 121.7(4) . .
C10 C11 C14 120.0(4) . .
C11 C10 C9 120.7(4) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C8 C9 C10 121.3(4) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C13 C8 C9 118.3(4) . .
C13 C8 C7 123.7(4) . .
C9 C8 C7 117.8(4) . .
C8 C13 C12 120.6(4) . .
C8 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C11 C12 C13 120.7(4) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
N1 C7 C8 114.3(4) . .
N1 C7 H7A 108.7 . .
C8 C7 H7A 108.7 . .
N1 C7 H7B 108.7 . .
C8 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C4 C5 N1 121.2(4) . .
C4 C5 H5 119.4 . .
N1 C5 H5 119.4 . .
C5 C4 C3 118.5(4) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
C2 C3 C4 122.3(4) . .
C2 C3 H3 118.8 . .
C4 C3 H3 118.8 . .
C3 C2 C1 119.4(4) . .
C3 C2 C6 118.2(3) . .
C1 C2 C6 122.3(3) . .
O1 C1 N1 117.5(3) . .
O1 C1 C2 127.7(4) . .
N1 C1 C2 114.7(3) . .
O3 C6 O2 120.9(4) . .
O3 C6 C2 119.8(3) . .
O2 C6 C2 119.2(3) . .
N2 C15 C16 125.0(4) . .
N2 C15 H15 117.5 . .
C16 C15 H15 117.5 . .
C15 C16 C17 120.1(4) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C16 C17 C18 115.9(4) . .
C16 C17 C17 121.9(5) . 2_756
C18 C17 C17 122.1(5) . 2_756
C17 C18 C19 119.8(4) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
N2 C19 C18 124.2(5) . .
N2 C19 H19 117.9 . .
C18 C19 H19 117.9 . .
C5 N1 C1 123.8(3) . .
C5 N1 C7 118.9(4) . .
C1 N1 C7 117.3(4) . .
C15 N2 C19 114.8(4) . .
C15 N2 Cd1 118.6(3) . .
C19 N2 Cd1 123.1(3) . .
C14 O4 Cd1 137.7(3) . .
C6 O2 Cd1 109.0(2) . 1_554
C6 O2 Cd1 136.7(3) . 2_656
Cd1 O2 Cd1 107.83(10) 1_554 2_656
C1 O1 Cd1 131.9(3) . 2_656
Cd1 O1W H1B 111(4) . .
Cd1 O1W H1A 119(3) . .
H1B O1W H1A 107(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.230(4) .
Cd1 O1W 2.270(3) .
Cd1 O2 2.292(3) 1_556
Cd1 O2 2.317(2) 2_656
Cd1 O1 2.334(3) 2_656
Cd1 N2 2.363(3) .
C14 O5 1.230(5) .
C14 O4 1.255(5) .
C14 C11 1.519(6) .
C11 C12 1.369(6) .
C11 C10 1.372(6) .
C10 C9 1.381(6) .
C10 H10 0.9300 .
C9 C8 1.369(6) .
C9 H9 0.9300 .
C8 C13 1.365(6) .
C8 C7 1.513(6) .
C13 C12 1.397(6) .
C13 H13 0.9300 .
C12 H12 0.9300 .
C7 N1 1.473(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C5 C4 1.346(6) .
C5 N1 1.355(5) .
C5 H5 0.9300 .
C4 C3 1.396(6) .
C4 H4 0.9300 .
C3 C2 1.374(5) .
C3 H3 0.9300 .
C2 C1 1.450(5) .
C2 C6 1.497(5) .
C1 O1 1.235(4) .
C1 N1 1.406(5) .
C6 O3 1.242(4) .
C6 O2 1.272(4) .
C15 N2 1.317(6) .
C15 C16 1.368(6) .
C15 H15 0.9300 .
C16 C17 1.369(5) .
C16 H16 0.9300 .
C17 C18 1.373(6) .
C17 C17 1.495(8) 2_756
C18 C19 1.381(6) .
C18 H18 0.9300 .
C19 N2 1.328(5) .
C19 H19 0.9300 .
O2 Cd1 2.292(3) 1_554
O2 Cd1 2.317(2) 2_656
O1 Cd1 2.334(3) 2_656
O1W H1B 0.75(4) .
O1W H1A 0.897(10) .
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
O5 C14 C11 C12 174.3(5) . .
O4 C14 C11 C12 -2.4(7) . .
O5 C14 C11 C10 -4.3(7) . .
O4 C14 C11 C10 178.9(5) . .
C12 C11 C10 C9 -3.2(8) . .
C14 C11 C10 C9 175.5(5) . .
C11 C10 C9 C8 2.4(9) . .
C10 C9 C8 C13 -0.4(8) . .
C10 C9 C8 C7 -175.4(5) . .
C9 C8 C13 C12 -0.6(8) . .
C7 C8 C13 C12 174.1(5) . .
C10 C11 C12 C13 2.2(8) . .
C14 C11 C12 C13 -176.5(5) . .
C8 C13 C12 C11 -0.3(8) . .
C13 C8 C7 N1 23.1(7) . .
C9 C8 C7 N1 -162.2(4) . .
N1 C5 C4 C3 -0.5(7) . .
C5 C4 C3 C2 0.2(7) . .
C4 C3 C2 C1 1.8(6) . .
C4 C3 C2 C6 -176.4(4) . .
C3 C2 C1 O1 178.3(4) . .
C6 C2 C1 O1 -3.5(7) . .
C3 C2 C1 N1 -3.4(6) . .
C6 C2 C1 N1 174.7(3) . .
C3 C2 C6 O3 1.8(6) . .
C1 C2 C6 O3 -176.4(4) . .
C3 C2 C6 O2 179.2(4) . .
C1 C2 C6 O2 1.1(6) . .
N2 C15 C16 C17 -0.6(9) . .
C15 C16 C17 C18 -3.1(8) . .
C15 C16 C17 C17 177.7(5) . 2_756
C16 C17 C18 C19 4.2(8) . .
C17 C17 C18 C19 -176.5(5) 2_756 .
C17 C18 C19 N2 -2.0(9) . .
C4 C5 N1 C1 -1.4(7) . .
C4 C5 N1 C7 176.2(4) . .
O1 C1 N1 C5 -178.2(4) . .
C2 C1 N1 C5 3.3(6) . .
O1 C1 N1 C7 4.1(5) . .
C2 C1 N1 C7 -174.4(4) . .
C8 C7 N1 C5 88.6(5) . .
C8 C7 N1 C1 -93.6(5) . .
C16 C15 N2 C19 3.0(8) . .
C16 C15 N2 Cd1 -156.5(5) . .
C18 C19 N2 C15 -1.7(8) . .
C18 C19 N2 Cd1 156.8(4) . .
O4 Cd1 N2 C15 74.0(4) . .
O1W Cd1 N2 C15 -103.3(4) . .
O2 Cd1 N2 C15 163.3(3) 1_556 .
O2 Cd1 N2 C15 -7.0(6) 2_656 .
O1 Cd1 N2 C15 -14.1(4) 2_656 .
O4 Cd1 N2 C19 -83.7(4) . .
O1W Cd1 N2 C19 99.1(4) . .
O2 Cd1 N2 C19 5.6(4) 1_556 .
O2 Cd1 N2 C19 -164.7(4) 2_656 .
O1 Cd1 N2 C19 -171.8(4) 2_656 .
O5 C14 O4 Cd1 52.7(8) . .
C11 C14 O4 Cd1 -130.8(4) . .
O1W Cd1 O4 C14 148.3(11) . .
O2 Cd1 O4 C14 -8.3(5) 1_556 .
O2 Cd1 O4 C14 -80.9(5) 2_656 .
O1 Cd1 O4 C14 -154.0(5) 2_656 .
N2 Cd1 O4 C14 118.2(5) . .
O3 C6 O2 Cd1 -10.0(5) . 1_554
C2 C6 O2 Cd1 172.6(3) . 1_554
O3 C6 O2 Cd1 -157.0(3) . 2_656
C2 C6 O2 Cd1 25.6(6) . 2_656
N1 C1 O1 Cd1 163.3(3) . 2_656
C2 C1 O1 Cd1 -18.4(6) . 2_656
