#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:25:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179578 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/43/4504347.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_4504347
loop_
_publ_author_name
'Lin, Jian-Guo'
'Su, Yang'
'Tian, Zheng-Fang'
'Qiu, Ling'
'Wen, Li-Li'
'Lu, Zhen-Da'
'Li, Yi-Zhi'
'Meng, Qing-Jin'
_publ_section_title
;
 Organic--Inorganic Hybrid Coordination Polymers Based on
 6-Methylpyridine-2,4-dicarboxylic Acid N-Oxide (MPDCO) Ligand:
 Preparations, Interpenetrating Structures, and Magnetic and Luminescent
 Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2526
_journal_paper_doi               10.1021/cg070363b
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C20 H18 Cd N3 O6, 0.55(H2 O), H0.90 O0.45'
_chemical_formula_sum            'C20 H20 Cd N3 O7'
_chemical_formula_weight         526.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 106.133(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.429(3)
_cell_length_b                   13.436(2)
_cell_length_c                   16.728(3)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.56
_cell_measurement_theta_min      2.42
_cell_volume                     4194.8(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11212
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.435
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0495
_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)+(0.0900P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                3441
_reflns_number_total             4118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070363b-file008.cif
_cod_data_source_block           22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4194.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4504347
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.4195(3) 0.2445(4) 0.6817(3) 0.0454(12) Uani 1 1 d .
H1 H 0.4400 0.1815 0.6902 0.055 Uiso 1 1 calc R
C2 C 0.3353(3) 0.3517(4) 0.6930(4) 0.0463(12) Uani 1 1 d .
H2 H 0.2956 0.3670 0.7114 0.056 Uiso 1 1 calc R
C3 C 0.3640(3) 0.4271(4) 0.6555(3) 0.0423(11) Uani 1 1 d .
H3 H 0.3419 0.4891 0.6464 0.051 Uiso 1 1 calc R
C4 C 0.4524(3) 0.3159(4) 0.6462(3) 0.0466(12) Uani 1 1 d .
H4 H 0.4939 0.3001 0.6316 0.056 Uiso 1 1 calc R
C5 C 0.4246(2) 0.4098(3) 0.6322(2) 0.0281(8) Uani 1 1 d .
C6 C 0.4614(3) 0.4890(3) 0.5969(3) 0.0335(9) Uani 1 1 d .
H6A H 0.5061 0.5057 0.6376 0.040 Uiso 1 1 calc R
H6B H 0.4316 0.5483 0.5874 0.040 Uiso 1 1 calc R
C7 C 0.4774(2) 0.4599(3) 0.5144(2) 0.0272(8) Uani 1 1 d .
H7 H 0.5050 0.3978 0.5237 0.033 Uiso 1 1 calc R
C8 C 0.4073(2) 0.4412(3) 0.4449(3) 0.0296(9) Uani 1 1 d .
C9 C 0.3966(3) 0.3515(3) 0.4048(4) 0.0489(14) Uani 1 1 d .
H9 H 0.4311 0.3017 0.4185 0.059 Uiso 1 1 calc R
C10 C 0.3336(3) 0.3367(4) 0.3437(4) 0.0548(15) Uani 1 1 d .
H10 H 0.3269 0.2753 0.3169 0.066 Uiso 1 1 calc R
C11 C 0.2926(3) 0.4904(4) 0.3585(3) 0.0449(12) Uani 1 1 d .
H11 H 0.2572 0.5389 0.3433 0.054 Uiso 1 1 calc R
C12 C 0.3547(3) 0.5114(4) 0.4204(3) 0.0454(12) Uani 1 1 d .
H12 H 0.3608 0.5738 0.4455 0.054 Uiso 1 1 calc R
C13 C 0.4176(2) -0.0791(3) 0.8525(3) 0.0322(9) Uani 1 1 d .
C14 C 0.4794(3) -0.1206(3) 0.9008(3) 0.0365(10) Uani 1 1 d .
H14 H 0.5133 -0.1443 0.8757 0.044 Uiso 1 1 calc R
C15 C 0.4927(3) -0.1283(3) 0.9868(3) 0.0374(11) Uani 1 1 d .
C16 C 0.4408(3) -0.0929(4) 1.0209(3) 0.0411(11) Uani 1 1 d .
H16 H 0.4488 -0.0957 1.0783 0.049 Uiso 1 1 calc R
C17 C 0.3772(3) -0.0533(4) 0.9729(3) 0.0440(12) Uani 1 1 d .
C18 C 0.4033(3) -0.0684(4) 0.7595(3) 0.0376(10) Uani 1 1 d .
C19 C 0.5612(3) -0.1712(4) 1.0422(3) 0.0412(12) Uani 1 1 d .
C20 C 0.3191(3) -0.0162(4) 1.0065(3) 0.0427(11) Uani 1 1 d .
H20A H 0.3088 0.0519 0.9901 0.064 Uiso 1 1 calc R
H20B H 0.3340 -0.0206 1.0661 0.064 Uiso 1 1 calc R
H20C H 0.2769 -0.0559 0.9851 0.064 Uiso 1 1 calc R
Cd1 Cd 0.325162(18) 0.13317(3) 0.77642(2) 0.03638(15) Uani 1 1 d .
N1 N 0.3601(2) 0.2602(3) 0.7046(2) 0.0359(8) Uani 1 1 d .
N2 N 0.2821(2) 0.4030(3) 0.3203(2) 0.0378(9) Uani 1 1 d .
N3 N 0.3675(2) -0.0486(3) 0.8886(2) 0.0360(9) Uani 1 1 d .
O1 O 0.2789(2) 0.2404(3) 0.8552(2) 0.0568(10) Uani 1 1 d .
H1B H 0.3137 0.2769 0.8810 0.068 Uiso 1 1 d R
H1C H 0.2680 0.2048 0.8919 0.068 Uiso 1 1 d R
O2 O 0.3880(2) 0.0167(3) 0.7280(2) 0.0491(9) Uani 1 1 d .
O3 O 0.4105(2) -0.1466(3) 0.7239(3) 0.0600(11) Uani 1 1 d .
O4 O 0.30542(17) -0.0104(3) 0.8422(2) 0.0429(8) Uani 1 1 d .
O5 O 0.6011(2) -0.2200(3) 1.0117(2) 0.0590(11) Uani 1 1 d .
O6 O 0.5714(2) -0.1541(3) 1.1190(2) 0.0468(9) Uani 1 1 d .
O7 O 0.1493(4) 0.2033(5) 0.8839(4) 0.0485(16) Uani 0.55 1 d P
H7A H 0.1398 0.2495 0.9139 0.073 Uiso 0.55 1 d PR
H7B H 0.1168 0.2011 0.8378 0.073 Uiso 0.55 1 d PR
O8 O 0.2500 0.2500 0.5000 0.0502(14) Uani 0.90 2 d SP
H8A H 0.2388 0.2166 0.4551 0.075 Uiso 0.45 1 d PR
H8B H 0.2584 0.2106 0.5413 0.075 Uiso 0.45 1 d PR
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
N1 C1 C4 123.9(5) . .
N1 C1 H1 118.0 . .
C4 C1 H1 118.0 . .
N1 C2 C3 124.9(5) . .
N1 C2 H2 117.5 . .
C3 C2 H2 117.5 . .
C5 C3 C2 119.6(4) . .
C5 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C5 C4 C1 120.7(5) . .
C5 C4 H4 119.7 . .
C1 C4 H4 119.7 . .
C3 C5 C4 116.2(4) . .
C3 C5 C6 122.6(4) . .
C4 C5 C6 121.2(4) . .
C5 C6 C7 114.1(3) . .
C5 C6 H6A 108.7 . .
C7 C6 H6A 108.7 . .
C5 C6 H6B 108.7 . .
C7 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
C8 C7 C6 111.0(3) . .
C8 C7 C7 109.7(4) . 5_666
C6 C7 C7 111.9(4) . 5_666
C8 C7 H7 108.1 . .
C6 C7 H7 108.1 . .
C7 C7 H7 108.1 5_666 .
C9 C8 C12 117.5(4) . .
C9 C8 C7 119.6(4) . .
C12 C8 C7 122.8(4) . .
C8 C9 C10 118.4(5) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
N2 C10 C9 124.7(5) . .
N2 C10 H10 117.6 . .
C9 C10 H10 117.6 . .
N2 C11 C12 121.8(5) . .
N2 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C8 C12 C11 120.5(5) . .
C8 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
N3 C13 C14 119.1(4) . .
N3 C13 C18 119.0(4) . .
C14 C13 C18 121.9(4) . .
C13 C14 C15 121.4(5) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 117.1(4) . .
C16 C15 C19 120.0(4) . .
C14 C15 C19 122.8(5) . .
C15 C16 C17 122.2(4) . .
C15 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
N3 C17 C16 117.5(5) . .
N3 C17 C20 118.2(5) . .
C16 C17 C20 124.2(4) . .
O3 C18 O2 128.1(4) . .
O3 C18 C13 113.7(4) . .
O2 C18 C13 118.1(4) . .
O5 C19 O6 125.4(5) . .
O5 C19 C15 119.9(5) . .
O6 C19 C15 114.7(5) . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O2 Cd1 O6 84.96(14) . 5_657
O2 Cd1 N1 93.37(14) . .
O6 Cd1 N1 89.10(14) 5_657 .
O2 Cd1 O1 166.57(13) . .
O6 Cd1 O1 83.38(14) 5_657 .
N1 Cd1 O1 93.10(16) . .
O2 Cd1 O4 76.74(13) . .
O6 Cd1 O4 88.00(12) 5_657 .
N1 Cd1 O4 169.90(13) . .
O1 Cd1 O4 96.17(14) . .
O2 Cd1 N2 94.30(14) . 7_556
O6 Cd1 N2 173.40(13) 5_657 7_556
N1 Cd1 N2 97.49(14) . 7_556
O1 Cd1 N2 96.52(15) . 7_556
O4 Cd1 N2 85.45(13) . 7_556
C2 N1 C1 114.7(4) . .
C2 N1 Cd1 128.5(3) . .
C1 N1 Cd1 116.1(3) . .
C10 N2 C11 117.0(4) . .
C10 N2 Cd1 122.0(3) . 7_556
C11 N2 Cd1 120.9(3) . 7_556
O4 N3 C13 120.2(4) . .
O4 N3 C17 117.3(4) . .
C13 N3 C17 122.5(4) . .
Cd1 O1 H1B 105.7 . .
Cd1 O1 H1C 106.1 . .
H1B O1 H1C 106.3 . .
C18 O2 Cd1 124.4(3) . .
N3 O4 Cd1 110.8(2) . .
C19 O6 Cd1 131.0(3) . 5_657
H7A O7 H7B 109.5 . .
H8A O8 H8B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.329(7) .
C1 C4 1.375(7) .
C1 H1 0.9300 .
C2 N1 1.315(6) .
C2 C3 1.388(7) .
C2 H2 0.9300 .
C3 C5 1.359(6) .
C3 H3 0.9300 .
C4 C5 1.366(7) .
C4 H4 0.9300 .
C5 C6 1.493(6) .
C6 C7 1.547(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.546(6) .
C7 C7 1.550(8) 5_666
C7 H7 0.9800 .
C8 C9 1.367(7) .
C8 C12 1.367(6) .
C9 C10 1.373(7) .
C9 H9 0.9300 .
C10 N2 1.317(7) .
C10 H10 0.9300 .
C11 N2 1.325(7) .
C11 C12 1.384(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 N3 1.344(6) .
C13 C14 1.366(7) .
C13 C18 1.510(6) .
C14 C15 1.392(7) .
C14 H14 0.9300 .
C15 C16 1.375(8) .
C15 C19 1.509(7) .
C16 C17 1.379(7) .
C16 H16 0.9300 .
C17 N3 1.372(6) .
C17 C20 1.479(7) .
C18 O3 1.235(6) .
C18 O2 1.259(6) .
C19 O5 1.229(7) .
C19 O6 1.264(6) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
Cd1 O2 2.268(4) .
Cd1 O6 2.286(3) 5_657
Cd1 N1 2.296(4) .
Cd1 O1 2.297(4) .
Cd1 O4 2.305(4) .
Cd1 N2 2.307(4) 7_556
N2 Cd1 2.307(4) 7_556
N3 O4 1.341(5) .
O1 H1B 0.8500 .
O1 H1C 0.8500 .
O6 Cd1 2.286(3) 5_657
O7 H7A 0.8501 .
O7 H7B 0.8500 .
O8 H8A 0.8499 .
O8 H8B 0.8500 .
