#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/20/4502017.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_4502017
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jin-Song'
'Huang, Liang-Fang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, Characterizations, and Properties of Six Metal−Organic
 Complexes Based on Flexible Ligand 5-(4-Pyridyl)-methoxyl Isophthalic
 Acid
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4176
_journal_paper_doi               10.1021/cg100870v
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C21 H16 Co N3 O5'
_chemical_formula_sum            'C21 H16 Co N3 O5'
_chemical_formula_weight         449.30
_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                 106.974(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.682(2)
_cell_length_b                   15.554(2)
_cell_length_c                   16.500(2)
_cell_measurement_reflns_used    1699
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.662
_cell_measurement_theta_min      2.499
_cell_volume                     3849.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9442
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0285P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2256
_reflns_number_total             3393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100870v_si_002.cif
_cod_data_source_block           3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3849.2(9)
_cod_original_sg_symbol_Hall     ' -C 2yc'
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4502017
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2402(3) 0.6045(2) 0.8355(2) 0.0254(10) Uani 1 1 d . . .
C2 C 0.2439(3) 0.6099(2) 0.7525(2) 0.0291(10) Uani 1 1 d . . .
H2 H 0.2388 0.5603 0.7198 0.035 Uiso 1 1 calc R . .
C3 C 0.2551(3) 0.6890(2) 0.7183(2) 0.0254(10) Uani 1 1 d . . .
C4 C 0.2629(3) 0.7631(2) 0.7669(2) 0.0266(10) Uani 1 1 d . . .
H4 H 0.2714 0.8160 0.7443 0.032 Uiso 1 1 calc R . .
C5 C 0.2580(3) 0.7579(2) 0.8489(2) 0.0243(9) Uani 1 1 d . A .
H6 H 0.2409 0.6756 0.9377 0.029 Uiso 1 1 d R . .
C6 C 0.2455(3) 0.6790(2) 0.8828(2) 0.0261(10) Uani 1 1 d . . .
C7 C 0.3018(3) 0.9050(2) 0.8803(2) 0.0319(11) Uani 1 1 d . A .
H7A H 0.2888 0.9524 0.9131 0.038 Uiso 1 1 calc R . .
H7B H 0.2739 0.9175 0.8208 0.038 Uiso 1 1 calc R . .
C8 C 0.4002(3) 0.8988(3) 0.8960(3) 0.040 Uani 1 1 d . . .
C9 C 0.4491(8) 0.9661(8) 0.8755(9) 0.059(4) Uani 0.438(7) 1 d P A 1
H9A H 0.4194 1.0153 0.8500 0.070 Uiso 0.438(7) 1 calc PR A 1
C10 C 0.5382(8) 0.9615(7) 0.8919(8) 0.053(4) Uani 0.438(7) 1 d P A 1
H10A H 0.5687 1.0079 0.8781 0.063 Uiso 0.438(7) 1 calc PR A 1
C11 C 0.5432(9) 0.8328(7) 0.9478(9) 0.064 Uani 0.44 1 d P A 1
H11A H 0.5740 0.7839 0.9728 0.077 Uiso 0.438(7) 1 calc PR A 1
C12 C 0.4535(8) 0.8331(8) 0.9365(9) 0.059(4) Uani 0.438(7) 1 d P A 1
H12A H 0.4279 0.7872 0.9569 0.071 Uiso 0.438(7) 1 calc PR A 1
C13 C 0.9138(4) 0.8650(3) 0.9352(3) 0.0625(15) Uani 1 1 d . . .
H13 H 0.8880 0.8606 0.8770 0.075 Uiso 1 1 calc R . .
C14 C 0.9300(4) 0.8771(4) 1.0646(4) 0.082 Uani 1 1 d . . .
H14 H 0.9173 0.8827 1.1160 0.098 Uiso 1 1 calc R . .
C15 C 1.0148(4) 0.8718(3) 1.0558(3) 0.079 Uani 1 1 d . . .
H15 H 1.0686 0.8734 1.0987 0.095 Uiso 1 1 calc R . .
C16 C 0.2332(3) 0.5191(2) 0.8757(3) 0.0304(10) Uani 1 1 d . . .
C17 C 0.2588(3) 0.6960(2) 0.6278(2) 0.0289(10) Uani 1 1 d . . .
C18 C 1.0747(4) 0.8542(4) 0.9331(3) 0.093 Uani 1 1 d . . .
H18A H 1.1077 0.8019 0.9535 0.111 Uiso 1 1 calc R . .
H18B H 1.1154 0.9024 0.9490 0.111 Uiso 1 1 calc R . .
C19 C 1.0370(4) 0.8506(4) 0.8379(4) 0.0802(19) Uani 1 1 d . . .
C20 C 1.0179(5) 0.9275(4) 0.7946(4) 0.097 Uani 1 1 d . . .
H20 H 1.0286 0.9792 0.8241 0.116 Uiso 1 1 calc R . .
C21 C 1.0173(4) 0.7768(4) 0.7929(3) 0.092(2) Uani 1 1 d . . .
H21 H 1.0277 0.7245 0.8215 0.110 Uiso 1 1 calc R . .
C9' C 0.4415(7) 0.8986(7) 0.8329(6) 0.060(3) Uani 0.562(7) 1 d P A 2
H9'A H 0.4079 0.9031 0.7763 0.072 Uiso 0.562(7) 1 calc PR A 2
C10' C 0.5317(7) 0.8919(8) 0.8539(6) 0.066(3) Uani 0.562(7) 1 d P A 2
H10B H 0.5566 0.8897 0.8092 0.079 Uiso 0.562(7) 1 calc PR A 2
C11' C 0.5447(6) 0.8820(6) 0.9911(5) 0.050(3) Uani 0.562(7) 1 d P A 2
H11B H 0.5793 0.8723 1.0466 0.060 Uiso 0.562(7) 1 calc PR A 2
C12' C 0.4530(7) 0.8895(7) 0.9748(6) 0.055(3) Uani 0.562(7) 1 d P A 2
H12B H 0.4282 0.8880 1.0195 0.066 Uiso 0.562(7) 1 calc PR A 2
Co1 Co 0.72944(4) 0.87989(3) 0.95661(3) 0.02651(18) Uani 1 1 d . . .
N1 N 1.0026(3) 0.8638(3) 0.9712(3) 0.0779(15) Uani 1 1 d . . .
N2 N 0.8672(2) 0.8729(2) 0.9871(2) 0.0406(9) Uani 1 1 d . . .
N3 N 0.5864(2) 0.8882(2) 0.9292(2) 0.0365(9) Uani 1 1 d . . .
O1 O 0.2277(2) 0.45113(15) 0.83370(17) 0.0401(8) Uani 1 1 d . . .
O2 O 0.2339(2) 0.51687(15) 0.95218(17) 0.0397(8) Uani 1 1 d . . .
O3 O 0.2849(2) 0.76595(16) 0.60553(16) 0.0381(8) Uani 1 1 d . . .
O4 O 0.23606(19) 0.63125(15) 0.58131(15) 0.0350(7) Uani 1 1 d . . .
O5 O 0.26426(18) 0.82725(14) 0.90247(15) 0.0296(7) Uani 1 1 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'
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
C6 C1 C2 119.5(3) . .
C6 C1 C16 119.4(3) . .
C2 C1 C16 121.1(3) . .
C3 C2 C1 120.0(3) . .
C2 C3 C4 120.2(3) . .
C2 C3 C17 120.7(3) . .
C4 C3 C17 119.2(3) . .
C5 C4 C3 119.8(3) . .
C4 C5 O5 124.6(3) . .
C4 C5 C6 120.2(3) . .
O5 C5 C6 115.2(3) . .
C1 C6 C5 120.3(3) . .
O5 C7 C8 112.4(3) . .
C12' C8 C12 47.4(6) . .
C12' C8 C9' 116.3(7) . .
C12 C8 C9' 90.7(7) . .
C12' C8 C9 95.1(8) . .
C12 C8 C9 112.3(8) . .
C9' C8 C9 53.5(6) . .
C12' C8 C7 119.6(5) . .
C12 C8 C7 126.1(6) . .
C9' C8 C7 124.0(6) . .
C9 C8 C7 121.5(6) . .
C10 C9 C8 121.5(9) . .
C9 C10 N3 121.7(9) . .
N3 C11 C12 127.1(10) . .
C11 C12 C8 122.0(9) . .
N2 C13 N1 115.1(5) . .
N2 C14 C15 110.5(5) . .
N1 C15 C14 105.2(5) . .
O1 C16 O2 120.7(3) . .
O1 C16 C1 120.3(3) . .
O2 C16 C1 119.0(3) . .
O3 C17 O4 125.2(4) . .
O3 C17 C3 117.5(3) . .
O4 C17 C3 117.4(3) . .
N1 C18 C19 109.6(5) . .
C21 C19 C20 118.1(6) . .
C21 C19 C18 124.1(6) . .
C20 C19 C18 117.8(6) . .
C19 C20 C20 119.9(4) . 2_756
C19 C21 C21 121.9(4) . 2_756
C10' C9' C8 119.4(8) . .
N3 C10' C9' 126.9(8) . .
N3 C11' C12' 122.9(8) . .
C8 C12' C11' 120.8(8) . .
O3 Co1 O4 113.71(10) 2_656 8_566
O3 Co1 N2 91.72(13) 2_656 .
O4 Co1 N2 90.49(12) 8_566 .
O3 Co1 O2 148.83(10) 2_656 3
O4 Co1 O2 97.30(10) 8_566 3
N2 Co1 O2 91.08(13) . 3
O3 Co1 N3 89.52(13) 2_656 .
O4 Co1 N3 87.73(12) 8_566 .
N2 Co1 N3 178.13(14) . .
O2 Co1 N3 88.58(12) 3 .
O3 Co1 O1 90.23(9) 2_656 3
O4 Co1 O1 156.06(9) 8_566 3
N2 Co1 O1 88.98(12) . 3
O2 Co1 O1 58.79(9) 3 3
N3 Co1 O1 92.40(12) . 3
C13 N1 C15 105.6(4) . .
C13 N1 C18 130.3(5) . .
C15 N1 C18 124.1(5) . .
C13 N2 C14 103.5(4) . .
C13 N2 Co1 126.8(3) . .
C14 N2 Co1 129.6(3) . .
C11 N3 C10' 90.7(8) . .
C11 N3 C11' 47.5(7) . .
C10' N3 C11' 113.3(6) . .
C11 N3 C10 115.2(8) . .
C10' N3 C10 54.6(6) . .
C11' N3 C10 94.1(7) . .
C11 N3 Co1 122.5(6) . .
C10' N3 Co1 124.3(5) . .
C11' N3 Co1 122.2(5) . .
C10 N3 Co1 122.2(5) . .
C16 O1 Co1 86.4(2) . 3_445
C16 O2 Co1 94.1(2) . 3_445
C17 O3 Co1 155.4(3) . 2_656
C17 O4 Co1 127.5(2) . 8_465
C5 O5 C7 116.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.385(5) .
C1 C2 1.391(5) .
C1 C16 1.503(5) .
C2 C3 1.386(5) .
C3 C4 1.388(5) .
C3 C17 1.515(5) .
C4 C5 1.379(4) .
C5 O5 1.380(4) .
C5 C6 1.386(5) .
C7 O5 1.439(4) .
C7 C8 1.491(6) .
C8 C12' 1.329(10) .
C8 C12 1.365(12) .
C8 C9' 1.378(9) .
C8 C9 1.397(11) .
C9 C10 1.346(14) .
C10 N3 1.405(11) .
C11 N3 1.191(12) .
C11 C12 1.363(16) .
C13 N2 1.282(5) .
C13 N1 1.346(6) .
C14 N2 1.370(6) .
C14 C15 1.382(6) .
C15 N1 1.359(6) .
C16 O1 1.253(4) .
C16 O2 1.259(4) .
C17 O3 1.254(4) .
C17 O4 1.254(4) .
C18 N1 1.453(6) .
C18 C19 1.509(7) .
C19 C21 1.353(7) .
C19 C20 1.380(8) .
C20 C20 1.415(12) 2_756
C21 C21 1.361(10) 2_756
C9' C10' 1.359(12) .
C10' N3 1.288(10) .
C11' N3 1.368(8) .
C11' C12' 1.389(12) .
Co1 O3 2.027(2) 2_656
Co1 O4 2.037(2) 8_566
Co1 N2 2.073(4) .
Co1 O2 2.133(2) 3
Co1 N3 2.159(4) .
Co1 O1 2.304(3) 3
O1 Co1 2.304(2) 3_445
O2 Co1 2.134(2) 3_445
O3 Co1 2.027(2) 2_656
O4 Co1 2.037(2) 8_465
