#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:25:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179578 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/43/4504342.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_4504342
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
'C18 H15 Co N3 O6, 0.5(H0.52 O0.26), 0.518(H2 O), 0.354(H2 O)'
_chemical_formula_sum            'C18 H17 Co N3 O7'
_chemical_formula_weight         446.28
_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                 114.928(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.758(4)
_cell_length_b                   10.859(2)
_cell_length_c                   20.596(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      2.18
_cell_volume                     3804.4(13)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10053
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832.1
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3748
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0520
_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)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                2271
_reflns_number_total             3748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070363b-file003.cif
_cod_data_source_block           60215bm
_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        3804.5(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4504342
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 0.4621(2) 0.8176(4) 0.91066(19) 0.0321(10) Uani 1 1 d .
C2 C 0.5110(2) 0.8110(4) 0.98195(18) 0.0333(10) Uani 1 1 d .
H2 H 0.5021 0.7511 1.0099 0.040 Uiso 1 1 calc R
C3 C 0.5732(2) 0.8909(4) 1.01344(19) 0.0299(10) Uani 1 1 d .
C4 C 0.5881(2) 0.9739(4) 0.97046(19) 0.0330(10) Uani 1 1 d .
H4 H 0.6307 1.0272 0.9904 0.040 Uiso 1 1 calc R
C5 C 0.5408(2) 0.9792(4) 0.8980(2) 0.0318(10) Uani 1 1 d .
C6 C 0.5534(2) 1.0672(4) 0.8487(2) 0.0482(12) Uani 1 1 d .
H6A H 0.5606 1.0224 0.8117 0.072 Uiso 1 1 calc R
H6B H 0.5993 1.1159 0.8750 0.072 Uiso 1 1 calc R
H6C H 0.5084 1.1201 0.8275 0.072 Uiso 1 1 calc R
C7 C 0.3893(3) 0.7373(4) 0.8806(2) 0.0419(12) Uani 1 1 d .
C8 C 0.6195(2) 0.8948(4) 1.0943(2) 0.0334(10) Uani 1 1 d .
C9 C 0.1785(3) 0.8991(4) 0.8189(2) 0.0497(13) Uani 1 1 d .
H9 H 0.2207 0.8813 0.8622 0.060 Uiso 1 1 calc R
C10 C 0.1327(3) 0.9472(4) 0.7019(2) 0.0498(12) Uani 1 1 d .
H10 H 0.1413 0.9645 0.6616 0.060 Uiso 1 1 calc R
C11 C 0.0562(3) 0.9459(5) 0.6947(2) 0.0568(13) Uani 1 1 d .
H11 H 0.0151 0.9618 0.6503 0.068 Uiso 1 1 calc R
C12 C 0.0403(2) 0.9213(4) 0.7526(2) 0.0450(12) Uani 1 1 d .
C13 C 0.1046(3) 0.8966(4) 0.8166(2) 0.0496(13) Uani 1 1 d .
H13 H 0.0975 0.8785 0.8576 0.060 Uiso 1 1 calc R
C14 C 0.2519(2) 0.9330(4) 0.6133(2) 0.0466(12) Uani 1 1 d .
H14 H 0.2355 1.0123 0.6175 0.056 Uiso 1 1 calc R
C15 C 0.2352(3) 0.8895(4) 0.5461(2) 0.0499(13) Uani 1 1 d .
H15 H 0.2077 0.9390 0.5066 0.060 Uiso 1 1 calc R
C16 C 0.2584(2) 0.7750(4) 0.53638(18) 0.0318(10) Uani 1 1 d .
C17 C 0.2990(3) 0.7094(4) 0.5977(2) 0.0637(16) Uani 1 1 d .
H17 H 0.3173 0.6310 0.5946 0.076 Uiso 1 1 calc R
C18 C 0.3132(3) 0.7579(4) 0.6639(2) 0.0549(14) Uani 1 1 d .
H18 H 0.3404 0.7103 0.7044 0.066 Uiso 1 1 calc R
Co1 Co 0.31268(3) 0.93811(5) 0.77729(3) 0.02902(17) Uani 1 1 d .
N1 N 0.47746(18) 0.9042(3) 0.86977(15) 0.0295(8) Uani 1 1 d .
N2 N 0.28965(18) 0.8692(3) 0.67231(15) 0.0328(8) Uani 1 1 d .
N3 N 0.19402(18) 0.9256(3) 0.76242(17) 0.0351(8) Uani 1 1 d .
O1 O 0.33148(15) 0.7643(2) 0.82413(13) 0.0349(7) Uani 1 1 d .
O2 O 0.3919(2) 0.6468(3) 0.91719(16) 0.0839(13) Uani 1 1 d .
O3 O 0.43048(14) 0.9167(2) 0.80111(12) 0.0326(7) Uani 1 1 d .
O4 O 0.30455(15) 1.1177(2) 0.73912(12) 0.0366(7) Uani 1 1 d .
H4A H 0.3129 1.1744 0.7774 0.044 Uiso 1 1 d R
H4B H 0.2532 1.1305 0.7014 0.044 Uiso 1 1 d R
O5 O 0.61072(17) 0.8063(3) 1.12871(14) 0.0501(9) Uani 1 1 d .
O6 O 0.65899(16) 0.9900(2) 1.11952(12) 0.0355(7) Uani 1 1 d .
O7 O 0.5000 0.7283(15) 0.7500 0.073(8) Uani 0.259(9) 2 d SP
H7D H 0.4915 0.7485 0.7860 0.087 Uiso 0.130(5) 1 d PR
H7B H 0.5055 0.6507 0.7496 0.087 Uiso 0.130(5) 1 d PR
O8 O 0.3152(6) 0.6970(9) 1.0097(4) 0.166(5) Uani 0.518(6) 1 d P
H8D H 0.3360 0.7004 0.9803 0.200 Uiso 0.518(6) 1 d PR
H8C H 0.2921 0.7647 1.0090 0.200 Uiso 0.518(6) 1 d PR
O9 O 0.0472(5) 0.9899(8) 0.4684(4) 0.062(4) Uani 0.354(6) 1 d P
H9D H 0.0687 0.9664 0.5118 0.074 Uiso 0.354(6) 1 d PR
H9B H 0.0722 1.0513 0.4628 0.074 Uiso 0.354(6) 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'
Co Co 0.3494 0.9721 '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
C2 C1 N1 118.4(4) . .
C2 C1 C7 119.4(4) . .
N1 C1 C7 122.0(3) . .
C1 C2 C3 121.7(4) . .
C1 C2 H2 119.2 . .
C3 C2 H2 119.2 . .
C4 C3 C2 118.2(3) . .
C4 C3 C8 120.7(4) . .
C2 C3 C8 120.9(4) . .
C3 C4 C5 120.8(4) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
N1 C5 C4 119.2(4) . .
N1 C5 C6 117.3(3) . .
C4 C5 C6 123.5(4) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O2 C7 O1 123.7(4) . .
O2 C7 C1 114.5(4) . .
O1 C7 C1 121.7(4) . .
O5 C8 O6 126.7(4) . .
O5 C8 C3 116.8(4) . .
O6 C8 C3 116.4(4) . .
N3 C9 C13 124.1(4) . .
N3 C9 H9 118.0 . .
C13 C9 H9 118.0 . .
N3 C10 C11 123.8(4) . .
N3 C10 H10 118.1 . .
C11 C10 H10 118.1 . .
C12 C11 C10 120.4(4) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 116.3(4) . .
C11 C12 C12 122.0(5) . 2_556
C13 C12 C12 121.7(5) . 2_556
C9 C13 C12 119.5(4) . .
C9 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
N2 C14 C15 123.8(4) . .
N2 C14 H14 118.1 . .
C15 C14 H14 118.1 . .
C16 C15 C14 121.0(4) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C17 115.4(4) . .
C15 C16 C16 122.3(5) . 7_566
C17 C16 C16 122.4(5) . 7_566
C16 C17 C18 120.9(4) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
N2 C18 C17 122.9(4) . .
N2 C18 H18 118.6 . .
C17 C18 H18 118.6 . .
O3 Co1 O1 80.36(10) . .
O3 Co1 O4 95.50(10) . .
O1 Co1 O4 174.11(10) . .
O3 Co1 O6 90.70(10) . 5_677
O1 Co1 O6 86.97(10) . 5_677
O4 Co1 O6 88.91(10) . 5_677
O3 Co1 N3 168.70(12) . .
O1 Co1 N3 88.34(12) . .
O4 Co1 N3 95.75(12) . .
O6 Co1 N3 88.43(11) 5_677 .
O3 Co1 N2 86.62(11) . .
O1 Co1 N2 94.22(12) . .
O4 Co1 N2 89.68(11) . .
O6 Co1 N2 176.85(12) 5_677 .
N3 Co1 N2 94.51(12) . .
O3 Co1 O8 97.20(13) . .
O1 Co1 O8 38.60(13) . .
O4 Co1 O8 138.99(12) . .
O6 Co1 O8 52.19(12) 5_677 .
N3 Co1 O8 73.45(15) . .
N2 Co1 O8 129.82(14) . .
O3 Co1 O9 124.55(11) . .
O1 Co1 O9 117.47(10) . .
O4 Co1 O9 68.33(10) . .
O6 Co1 O9 138.38(11) 5_677 .
N3 Co1 O9 61.31(13) . .
N2 Co1 O9 43.18(12) . .
O8 Co1 O9 130.41(13) . .
O3 N1 C5 117.8(3) . .
O3 N1 C1 120.7(3) . .
C5 N1 C1 121.5(3) . .
C14 N2 C18 116.0(3) . .
C14 N2 Co1 123.1(3) . .
C18 N2 Co1 120.8(3) . .
C10 N3 C9 115.9(4) . .
C10 N3 Co1 124.9(3) . .
C9 N3 Co1 119.1(3) . .
C7 O1 Co1 123.8(3) . .
N1 O3 Co1 115.5(2) . .
Co1 O4 H4A 109.2 . .
Co1 O4 H4B 109.3 . .
H4A O4 H4B 109.5 . .
C8 O6 Co1 125.4(3) . 5_677
H7D O7 H7B 109.5 . .
Co1 O8 H8D 35.6 . .
Co1 O8 H8C 75.7 . .
H8D O8 H8C 109.5 . .
Co1 O9 H9D 23.0 . .
Co1 O9 H9B 87.7 . .
H9D O9 H9B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.367(5) .
C1 N1 1.371(5) .
C1 C7 1.515(5) .
C2 C3 1.377(5) .
C2 H2 0.9300 .
C3 C4 1.372(5) .
C3 C8 1.519(5) .
C4 C5 1.379(5) .
C4 H4 0.9300 .
C5 N1 1.353(5) .
C5 C6 1.484(5) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 O2 1.227(5) .
C7 O1 1.246(4) .
C8 O5 1.247(4) .
C8 O6 1.250(5) .
C9 N3 1.343(5) .
C9 C13 1.367(6) .
C9 H9 0.9300 .
C10 N3 1.312(5) .
C10 C11 1.379(6) .
C10 H10 0.9300 .
C11 C12 1.372(5) .
C11 H11 0.9300 .
C12 C13 1.387(6) .
C12 C12 1.470(8) 2_556
C13 H13 0.9300 .
C14 N2 1.316(4) .
C14 C15 1.367(5) .
C14 H14 0.9300 .
C15 C16 1.360(5) .
C15 H15 0.9300 .
C16 C17 1.368(5) .
C16 C16 1.497(7) 7_566
C17 C18 1.379(5) .
C17 H17 0.9300 .
C18 N2 1.323(5) .
C18 H18 0.9300 .
Co1 O3 2.065(3) .
Co1 O1 2.081(3) .
Co1 O4 2.084(3) .
Co1 O6 2.111(2) 5_677
Co1 N3 2.119(3) .
Co1 N2 2.153(3) .
Co1 O8 5.440(8) .
Co1 O9 6.236(7) .
N1 O3 1.321(3) .
O4 H4A 0.9600 .
O4 H4B 0.9600 .
O6 Co1 2.111(2) 5_677
O7 H7D 0.8501 .
O7 H7B 0.8499 .
O8 H8D 0.8499 .
O8 H8C 0.8500 .
O9 H9D 0.8500 .
O9 H9B 0.8499 .
