#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:20:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179625 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/89/4508930.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508930
loop_
_publ_author_name
'Wen, Li-Li'
'Lu, Zhen-Da'
'Ren, Xiao-Ming'
'Duan, Chun-Ying'
'Meng, Qing-Jin'
'Gao, Song'
_publ_section_title
;
 Metal-Organic Coordination Polymers Containing Pyridine-2,3-dicarboxylic
 AcidN-Oxide (2,3-PDCO)
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              227
_journal_paper_doi               10.1021/cg800329k
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C29 H21 Co N5 O5, H2 O'
_chemical_formula_sum            'C29 H23 Co N5 O6'
_chemical_formula_weight         596.45
_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                102.077(4)
_cell_angle_beta                 99.661(4)
_cell_angle_gamma                115.816(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3937(19)
_cell_length_b                   11.728(2)
_cell_length_c                   12.594(2)
_cell_measurement_reflns_used    615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.67
_cell_measurement_theta_min      2.19
_cell_volume                     1291.6(4)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6500
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0624
_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)+(0.0700P)²+1.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                3799
_reflns_number_total             4476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800329ksup4.cif
_cod_data_source_block           51203bm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4508930
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
Co1 Co 0.72118(6) 0.79446(6) 0.38104(5) 0.03462(19) Uani 1 1 d .
C1 C 0.4653(5) 0.7435(5) 0.4822(4) 0.0448(10) Uani 1 1 d .
H1 H 0.4921 0.6982 0.5261 0.054 Uiso 1 1 calc R
C2 C 0.4539(4) 0.8418(4) 0.3575(3) 0.0356(9) Uani 1 1 d .
C3 C 0.4744(5) 0.9003(4) 0.2729(4) 0.0476(11) Uani 1 1 d .
H3 H 0.5460 0.9034 0.2364 0.057 Uiso 1 1 calc R
C4 C 0.3842(5) 0.9539(5) 0.2449(5) 0.0607(14) Uani 1 1 d .
H4 H 0.3936 0.9922 0.1870 0.073 Uiso 1 1 calc R
C5 C 0.2820(6) 0.9521(5) 0.2998(6) 0.0687(16) Uani 1 1 d .
H5 H 0.2244 0.9906 0.2787 0.082 Uiso 1 1 calc R
C6 C 0.2599(5) 0.8968(5) 0.3838(6) 0.0634(15) Uani 1 1 d .
H6 H 0.1896 0.8972 0.4207 0.076 Uiso 1 1 calc R
C7 C 0.3478(4) 0.8391(4) 0.4126(4) 0.0398(9) Uani 1 1 d .
C8 C 0.2733(5) 0.7558(5) 0.5744(5) 0.0556(12) Uani 1 1 d .
H8A H 0.2474 0.8262 0.5919 0.067 Uiso 1 1 calc R
H8B H 0.3366 0.7625 0.6440 0.067 Uiso 1 1 calc R
C9 C 0.1312(4) 0.6217(4) 0.5335(4) 0.0449(11) Uani 1 1 d .
C10 C 0.0079(5) 0.5976(5) 0.4511(4) 0.0486(11) Uani 1 1 d .
H10 H 0.0124 0.6626 0.4181 0.058 Uiso 1 1 calc R
C11 C -0.1218(5) 0.4763(5) 0.4181(4) 0.0507(11) Uani 1 1 d .
H11 H -0.2043 0.4602 0.3624 0.061 Uiso 1 1 calc R
C12 C 0.7323(5) 0.6617(5) 0.1576(4) 0.0453(10) Uani 1 1 d .
H12 H 0.7978 0.7450 0.1546 0.054 Uiso 1 1 calc R
C13 C 0.5861(4) 0.5095(4) 0.2124(3) 0.0360(9) Uani 1 1 d .
C14 C 0.4958(5) 0.4350(5) 0.2692(4) 0.0452(10) Uani 1 1 d .
H14 H 0.4920 0.4751 0.3397 0.054 Uiso 1 1 calc R
C15 C 0.4119(6) 0.2989(6) 0.2164(5) 0.0631(14) Uani 1 1 d .
H15 H 0.3469 0.2467 0.2506 0.076 Uiso 1 1 calc R
C16 C 0.4219(7) 0.2371(5) 0.1128(5) 0.0675(15) Uani 1 1 d .
H16 H 0.3656 0.1447 0.0808 0.081 Uiso 1 1 calc R
C17 C 0.5128(6) 0.3097(5) 0.0572(4) 0.0580(13) Uani 1 1 d .
H17 H 0.5187 0.2695 -0.0124 0.070 Uiso 1 1 calc R
C18 C 0.5962(5) 0.4478(4) 0.1113(3) 0.0393(9) Uani 1 1 d .
C19 C 0.7381(6) 0.5365(5) -0.0244(4) 0.0486(11) Uani 1 1 d .
H19A H 0.7617 0.6172 -0.0447 0.058 Uiso 1 1 calc R
H19B H 0.6569 0.4621 -0.0868 0.058 Uiso 1 1 calc R
C20 C 0.8739(5) 0.5167(5) -0.0094(3) 0.0406(10) Uani 1 1 d .
C21 C 0.8663(5) 0.4008(4) -0.0744(4) 0.0446(10) Uani 1 1 d .
H21 H 0.7756 0.3328 -0.1253 0.053 Uiso 1 1 calc R
C22 C 0.9916(5) 0.3858(5) -0.0642(4) 0.0482(11) Uani 1 1 d .
H22 H 0.9841 0.3077 -0.1084 0.058 Uiso 1 1 calc R
C23 C 1.0939(4) 0.9964(5) 0.6930(4) 0.0436(10) Uani 1 1 d .
C24 C 1.0539(3) 0.8702(2) 0.7200(2) 0.0445(10) Uani 1 1 d G
N5 N 1.1605(2) 0.8854(2) 0.8129(2) 0.0459(9) Uani 1 1 d G
C26 C 1.1395(3) 0.7772(3) 0.85079(19) 0.0419(10) Uani 1 1 d G
H26 H 1.2108 0.7874 0.9129 0.050 Uiso 1 1 calc R
C27 C 1.0120(3) 0.6539(2) 0.7958(2) 0.0480(11) Uani 1 1 d G
H27 H 0.9979 0.5815 0.8211 0.058 Uiso 1 1 calc R
C28 C 0.9054(3) 0.6387(2) 0.7029(2) 0.0516(12) Uani 1 1 d G
H28 H 0.8201 0.5561 0.6661 0.062 Uiso 1 1 calc R
C29 C 0.9264(3) 0.7468(3) 0.66505(19) 0.0407(9) Uani 1 1 d G
C30 C 0.8153(5) 0.7290(5) 0.5630(4) 0.0424(10) Uani 1 1 d .
N1 N 0.5281(4) 0.7818(4) 0.4039(3) 0.0377(8) Uani 1 1 d .
N2 N 0.3582(4) 0.7772(4) 0.4916(3) 0.0445(9) Uani 1 1 d .
N3 N 0.6751(4) 0.6458(3) 0.2413(3) 0.0393(8) Uani 1 1 d .
N4 N 0.6883(4) 0.5469(4) 0.0758(3) 0.0441(9) Uani 1 1 d .
O1 O 0.8645(3) 0.8159(3) 0.5141(3) 0.0508(8) Uani 1 1 d .
O2 O 0.6869(4) 0.6332(4) 0.5330(3) 0.0646(10) Uani 1 1 d .
O3 O 1.2711(4) 0.9993(5) 0.8697(3) 0.0784(12) Uani 1 1 d .
O4 O 1.0313(4) 1.0587(3) 0.7255(3) 0.0632(10) Uani 1 1 d .
O5 O 1.1923(3) 1.0301(3) 0.6425(3) 0.0429(7) Uani 1 1 d .
O6 O -0.0015(19) 0.0679(15) 0.9570(11) 0.314(8) Uani 1 1 d .
H6D H 0.0346 0.1204 0.9195 0.377 Uiso 1 1 d R
H6B H 0.0034 0.1126 1.0216 0.471 Uiso 1 1 d R
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
O1 Co1 O5 104.58(13) . 2_776
O1 Co1 N3 114.81(14) . .
O5 Co1 N3 112.12(14) 2_776 .
O1 Co1 N1 115.71(14) . .
O5 Co1 N1 98.91(13) 2_776 .
N3 Co1 N1 109.49(14) . .
N1 C1 N2 112.7(4) . .
N1 C1 H1 123.6 . .
N2 C1 H1 123.6 . .
C3 C2 N1 130.0(4) . .
C3 C2 C7 121.0(4) . .
N1 C2 C7 108.9(4) . .
C4 C3 C2 117.2(5) . .
C4 C3 H3 121.4 . .
C2 C3 H3 121.4 . .
C5 C4 C3 121.4(5) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C6 C5 C4 123.0(5) . .
C6 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C5 C6 C7 116.8(5) . .
C5 C6 H6 121.6 . .
C7 C6 H6 121.6 . .
N2 C7 C2 106.2(4) . .
N2 C7 C6 133.3(4) . .
C2 C7 C6 120.5(5) . .
N2 C8 C9 113.7(4) . .
N2 C8 H8A 108.8 . .
C9 C8 H8A 108.8 . .
N2 C8 H8B 108.8 . .
C9 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
C10 C9 C11 119.2(4) . 2_566
C10 C9 C8 120.7(5) . .
C11 C9 C8 120.0(4) 2_566 .
C11 C10 C9 119.6(5) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C9 121.2(4) . 2_566
C10 C11 H11 119.4 . .
C9 C11 H11 119.4 2_566 .
N3 C12 N4 114.1(4) . .
N3 C12 H12 123.0 . .
N4 C12 H12 123.0 . .
C18 C13 N3 109.6(4) . .
C18 C13 C14 120.6(4) . .
N3 C13 C14 129.8(4) . .
C15 C14 C13 117.1(4) . .
C15 C14 H14 121.5 . .
C13 C14 H14 121.5 . .
C14 C15 C16 121.8(5) . .
C14 C15 H15 119.1 . .
C16 C15 H15 119.1 . .
C17 C16 C15 121.5(5) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C18 116.1(5) . .
C16 C17 H17 122.0 . .
C18 C17 H17 122.0 . .
N4 C18 C13 106.5(4) . .
N4 C18 C17 130.4(4) . .
C13 C18 C17 122.9(4) . .
N4 C19 C20 113.5(3) . .
N4 C19 H19A 108.9 . .
C20 C19 H19A 108.9 . .
N4 C19 H19B 108.9 . .
C20 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
C22 C20 C21 118.0(4) 2_765 .
C22 C20 C19 120.9(4) 2_765 .
C21 C20 C19 121.0(4) . .
C22 C21 C20 120.8(4) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C20 C22 C21 121.1(4) 2_765 .
C20 C22 H22 119.4 2_765 .
C21 C22 H22 119.4 . .
O4 C23 O5 127.0(4) . .
O4 C23 C24 116.8(4) . .
O5 C23 C24 116.2(4) . .
N5 C24 C29 120.0 . .
N5 C24 C23 112.5(2) . .
C29 C24 C23 127.5(2) . .
O3 N5 C26 119.0(2) . .
O3 N5 C24 120.8(3) . .
C26 N5 C24 120.0 . .
C27 C26 N5 120.0 . .
C27 C26 H26 120.0 . .
N5 C26 H26 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C24 120.0 . .
C28 C29 C30 119.9(3) . .
C24 C29 C30 120.1(3) . .
O2 C30 O1 126.1(4) . .
O2 C30 C29 119.2(4) . .
O1 C30 C29 114.7(4) . .
C1 N1 C2 105.1(3) . .
C1 N1 Co1 128.1(3) . .
C2 N1 Co1 125.3(3) . .
C1 N2 C7 107.1(4) . .
C1 N2 C8 126.2(4) . .
C7 N2 C8 126.7(4) . .
C12 N3 C13 104.2(3) . .
C12 N3 Co1 125.1(3) . .
C13 N3 Co1 130.6(3) . .
C12 N4 C18 105.6(4) . .
C12 N4 C19 125.1(4) . .
C18 N4 C19 129.2(4) . .
C30 O1 Co1 115.3(3) . .
C23 O5 Co1 121.6(3) . 2_776
H6D O6 H6B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.936(3) .
Co1 O5 1.966(3) 2_776
Co1 N3 2.018(3) .
Co1 N1 2.021(3) .
C1 N1 1.321(5) .
C1 N2 1.348(5) .
C1 H1 0.9300 .
C2 C3 1.381(6) .
C2 N1 1.387(5) .
C2 C7 1.391(6) .
C3 C4 1.375(7) .
C3 H3 0.9300 .
C4 C5 1.357(8) .
C4 H4 0.9300 .
C5 C6 1.354(8) .
C5 H5 0.9300 .
C6 C7 1.397(6) .
C6 H6 0.9300 .
C7 N2 1.365(6) .
C8 N2 1.468(6) .
C8 C9 1.518(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.383(6) .
C9 C11 1.385(7) 2_566
C10 C11 1.381(7) .
C10 H10 0.9300 .
C11 C9 1.385(7) 2_566
C11 H11 0.9300 .
C12 N3 1.302(5) .
C12 N4 1.345(6) .
C12 H12 0.9300 .
C13 C18 1.372(6) .
C13 N3 1.378(5) .
C13 C14 1.388(6) .
C14 C15 1.378(7) .
C14 H14 0.9300 .
C15 C16 1.397(8) .
C15 H15 0.9300 .
C16 C17 1.370(8) .
C16 H16 0.9300 .
C17 C18 1.399(7) .
C17 H17 0.9300 .
C18 N4 1.364(6) .
C19 N4 1.443(6) .
C19 C20 1.516(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C22 1.360(6) 2_765
C20 C21 1.394(6) .
C21 C22 1.376(6) .
C21 H21 0.9300 .
C22 C20 1.360(6) 2_765
C22 H22 0.9300 .
C23 O4 1.226(6) .
C23 O5 1.257(5) .
C23 C24 1.483(5) .
C24 N5 1.3900 .
C24 C29 1.3900 .
N5 O3 1.267(5) .
N5 C26 1.3900 .
C26 C27 1.3900 .
C26 H26 0.9300 .
C27 C28 1.3900 .
C27 H27 0.9300 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.486(5) .
C30 O2 1.238(6) .
C30 O1 1.263(5) .
O5 Co1 1.966(3) 2_776
O6 H6D 0.8500 .
O6 H6B 0.8501 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6D O4 0.85 2.39 2.977(13) 126.8 1_445
