#------------------------------------------------------------------------------
#$Date: 2021-03-25 12:29:10 +0200 (Thu, 25 Mar 2021) $
#$Revision: 263323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561269.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_1561269
loop_
_publ_author_name
'Yuan, Fei'
'Yuan, Chun-Mei'
'Hu, Huai-Ming'
'Wang, Ting-Ting'
'Zhou, Chun-Sheng'
_publ_section_title
;
 Structural diversity of a series of terpyridyl carboxylate coordination
 polymers: Luminescent sensor and magnetic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              588
_journal_page_last               601
_journal_paper_doi               10.1016/j.jssc.2017.11.023
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C20 H17 Co N4 O5'
_chemical_formula_weight         452.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.573(7)
_cell_angle_beta                 97.002(7)
_cell_angle_gamma                107.973(7)
_cell_formula_units_Z            2
_cell_length_a                   7.478(3)
_cell_length_b                   10.351(4)
_cell_length_c                   12.854(6)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      2.97
_cell_volume                     924.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4616
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.968
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0788
_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)+(0.1753P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2330
_refine_ls_wR_factor_ref         0.2535
_reflns_number_gt                2360
_reflns_number_total             3197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-588.cif
_cod_data_source_block           nw1759
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561269
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.11999(12) 0.06318(8) 0.08040(6) 0.0219(4) Uani 1 1 d . . .
N1 N 0.1794(8) -0.0386(5) 0.7627(4) 0.0243(12) Uani 1 1 d . . .
N2 N 0.4090(8) 0.1550(6) 0.4464(4) 0.0265(12) Uani 1 1 d . . .
N3 N 0.8524(12) 0.5944(8) 0.3752(6) 0.061(2) Uani 1 1 d . . .
O1 O 0.0532(6) -0.0601(4) 0.0795(3) 0.0224(10) Uani 1 1 d . . .
O2 O 0.0512(8) -0.2438(5) 0.1534(4) 0.0468(15) Uani 1 1 d . . .
O3 O -0.3665(6) -0.1092(5) 0.0151(4) 0.0272(10) Uani 1 1 d . . .
O4 O -0.6772(6) -0.1600(5) -0.0494(4) 0.0295(11) Uani 1 1 d . . .
C1 C 0.1073(10) -0.1385(7) 0.6763(5) 0.0292(15) Uani 1 1 d . . .
H1 H 0.0303 -0.2241 0.6861 0.035 Uiso 1 1 calc R . .
C2 C 0.1379(10) -0.1245(7) 0.5744(5) 0.0301(16) Uani 1 1 d . . .
H2 H 0.0864 -0.1993 0.5186 0.036 Uiso 1 1 calc R . .
C3 C 0.2480(9) 0.0042(7) 0.5560(5) 0.0254(14) Uani 1 1 d . . .
C4 C 0.3255(11) 0.1075(8) 0.6440(6) 0.0382(18) Uani 1 1 d . . .
H4 H 0.4043 0.1935 0.6361 0.046 Uiso 1 1 calc R . .
C5 C 0.2875(11) 0.0847(7) 0.7434(6) 0.0376(18) Uani 1 1 d . . .
H5 H 0.3389 0.1578 0.8005 0.045 Uiso 1 1 calc R . .
C6 C 0.2834(9) 0.0295(7) 0.4490(5) 0.0267(15) Uani 1 1 d . . .
C7 C 0.1871(9) -0.0648(6) 0.3565(5) 0.0245(14) Uani 1 1 d . . .
H7 H 0.1074 -0.1526 0.3599 0.029 Uiso 1 1 calc R . .
C8 C 0.2131(10) -0.0245(7) 0.2585(5) 0.0268(15) Uani 1 1 d . . .
C9 C 0.3398(9) 0.1055(7) 0.2552(5) 0.0255(14) Uani 1 1 d . . .
H9 H 0.3570 0.1344 0.1905 0.031 Uiso 1 1 calc R . .
C10 C 0.4398(9) 0.1912(7) 0.3513(5) 0.0275(15) Uani 1 1 d . . .
C11 C 0.7856(12) 0.5101(8) 0.2827(7) 0.046(2) Uani 1 1 d . . .
H11 H 0.8296 0.5405 0.2227 0.055 Uiso 1 1 calc R . .
C12 C 0.6531(11) 0.3782(8) 0.2695(6) 0.0390(18) Uani 1 1 d . . .
H12 H 0.6115 0.3233 0.2022 0.047 Uiso 1 1 calc R . .
C13 C 0.5835(10) 0.3290(7) 0.3566(5) 0.0290(15) Uani 1 1 d . . .
C14 C 0.6560(16) 0.4185(10) 0.4530(7) 0.076(4) Uani 1 1 d . . .
H14 H 0.6160 0.3919 0.5150 0.091 Uiso 1 1 calc R . .
C15 C 0.7860(18) 0.5453(11) 0.4573(9) 0.099(5) Uani 1 1 d . . .
H15 H 0.8317 0.6021 0.5238 0.119 Uiso 1 1 calc R . .
C16 C 0.0964(9) -0.1202(7) 0.1571(5) 0.0231(14) Uani 1 1 d . . .
C17 C -0.5114(9) -0.0778(6) -0.0081(5) 0.0238(14) Uani 1 1 d . . .
N4 N 0.2428(9) 0.4729(6) 0.1278(5) 0.0391(15) Uani 1 1 d . . .
O5 O 0.0799(7) 0.2548(5) 0.1433(4) 0.0314(11) Uani 1 1 d . . .
C18 C 0.1496(11) 0.3420(7) 0.0898(6) 0.0333(17) Uani 1 1 d . . .
H18 H 0.1349 0.3126 0.0168 0.040 Uiso 1 1 calc R . .
C19 C 0.2732(14) 0.5302(8) 0.2396(7) 0.053(2) Uani 1 1 d . . .
H19A H 0.2147 0.4589 0.2776 0.079 Uiso 1 1 calc R . .
H19B H 0.2175 0.6020 0.2489 0.079 Uiso 1 1 calc R . .
H19C H 0.4077 0.5676 0.2667 0.079 Uiso 1 1 calc R . .
C20 C 0.3199(17) 0.5700(9) 0.0582(9) 0.072(3) Uani 1 1 d . . .
H20A H 0.4568 0.5984 0.0719 0.108 Uiso 1 1 calc R . .
H20B H 0.2799 0.6494 0.0720 0.108 Uiso 1 1 calc R . .
H20C H 0.2735 0.5259 -0.0149 0.108 Uiso 1 1 calc 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'
Co Co 0.3494 0.9721 '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'
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
O5 Co1 O1 100.64(18) . .
O5 Co1 O4 88.89(19) . 2_455
O1 Co1 O4 167.59(17) . 2_455
O5 Co1 O3 167.70(18) . .
O1 Co1 O3 91.66(17) . .
O4 Co1 O3 78.94(18) 2_455 .
O5 Co1 N1 89.6(2) . 2_556
O1 Co1 N1 94.22(18) . 2_556
O4 Co1 N1 93.77(19) 2_455 2_556
O3 Co1 N1 89.4(2) . 2_556
O5 Co1 O1 95.17(18) . 2
O1 Co1 O1 78.50(18) . 2
O4 Co1 O1 92.85(18) 2_455 2
O3 Co1 O1 87.26(17) . 2
N1 Co1 O1 171.90(17) 2_556 2
C1 N1 C5 114.8(6) . .
C1 N1 Co1 124.0(5) . 2_556
C5 N1 Co1 121.1(4) . 2_556
C10 N2 C6 119.3(6) . .
C15 N3 C11 115.3(8) . .
C16 O1 Co1 125.9(4) . .
C16 O1 Co1 132.6(4) . 2
Co1 O1 Co1 101.50(18) . 2
C17 O3 Co1 113.5(4) . .
C17 O4 Co1 114.3(4) . 2_455
N1 C1 C2 125.3(6) . .
N1 C1 H1 117.3 . .
C2 C1 H1 117.3 . .
C1 C2 C3 118.9(6) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C4 C3 C2 116.6(6) . .
C4 C3 C6 120.8(6) . .
C2 C3 C6 122.6(6) . .
C3 C4 C5 120.7(7) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
N1 C5 C4 123.6(7) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N2 C6 C7 122.0(6) . .
N2 C6 C3 115.1(6) . .
C7 C6 C3 122.7(6) . .
C6 C7 C8 118.4(6) . .
C6 C7 H7 120.8 . .
C8 C7 H7 120.8 . .
C7 C8 C9 119.8(6) . .
C7 C8 C16 119.3(6) . .
C9 C8 C16 120.8(6) . .
C8 C9 C10 118.4(6) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
N2 C10 C9 121.9(6) . .
N2 C10 C13 115.3(6) . .
C9 C10 C13 122.8(6) . .
N3 C11 C12 123.9(8) . .
N3 C11 H11 118.0 . .
C12 C11 H11 118.0 . .
C13 C12 C11 120.0(7) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 115.3(7) . .
C12 C13 C10 124.4(6) . .
C14 C13 C10 120.3(7) . .
C15 C14 C13 120.1(9) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
N3 C15 C14 125.4(9) . .
N3 C15 H15 117.3 . .
C14 C15 H15 117.3 . .
O2 C16 O1 125.2(6) . .
O2 C16 C8 119.1(6) . .
O1 C16 C8 115.6(5) . .
O3 C17 O4 126.7(6) . .
O3 C17 C17 117.5(7) . 2_455
O4 C17 C17 115.7(7) . 2_455
C18 N4 C19 122.3(7) . .
C18 N4 C20 121.5(7) . .
C19 N4 C20 116.2(7) . .
C18 O5 Co1 124.2(5) . .
O5 C18 N4 125.1(7) . .
O5 C18 H18 117.4 . .
N4 C18 H18 117.4 . .
N4 C19 H19A 109.5 . .
N4 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N4 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N4 C20 H20A 109.5 . .
N4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.068(5) .
Co1 O1 2.080(4) .
Co1 O4 2.088(5) 2_455
Co1 O3 2.117(5) .
Co1 N1 2.148(5) 2_556
Co1 O1 2.172(4) 2
N1 C1 1.341(8) .
N1 C5 1.356(9) .
N1 Co1 2.148(5) 2_556
N2 C10 1.351(8) .
N2 C6 1.356(9) .
N3 C15 1.316(13) .
N3 C11 1.318(11) .
O1 C16 1.302(8) .
O1 Co1 2.172(4) 2
O2 C16 1.210(8) .
O3 C17 1.238(8) .
O4 C17 1.270(8) .
O4 Co1 2.088(5) 2_455
C1 C2 1.375(9) .
C1 H1 0.9300 .
C2 C3 1.400(9) .
C2 H2 0.9300 .
C3 C4 1.377(10) .
C3 C6 1.473(9) .
C4 C5 1.377(10) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.392(9) .
C7 C8 1.395(10) .
C7 H7 0.9300 .
C8 C9 1.396(9) .
C8 C16 1.514(9) .
C9 C10 1.396(9) .
C9 H9 0.9300 .
C10 C13 1.484(10) .
C11 C12 1.391(10) .
C11 H11 0.9300 .
C12 C13 1.383(10) .
C12 H12 0.9300 .
C13 C14 1.383(11) .
C14 C15 1.361(13) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 C17 1.550(12) 2_455
N4 C18 1.312(9) .
N4 C19 1.442(10) .
N4 C20 1.466(10) .
O5 C18 1.233(8) .
C18 H18 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O5 Co1 O1 C16 89.3(5) . . . .
O4 Co1 O1 C16 -131.1(8) 2_455 . . .
O3 Co1 O1 C16 -90.7(5) . . . .
N1 Co1 O1 C16 -1.1(5) 2_556 . . .
O1 Co1 O1 C16 -177.6(6) 2 . . .
O5 Co1 O1 Co1 -93.17(19) . . . 2
O4 Co1 O1 Co1 46.5(9) 2_455 . . 2
O3 Co1 O1 Co1 86.86(19) . . . 2
N1 Co1 O1 Co1 176.42(19) 2_556 . . 2
O1 Co1 O1 Co1 0.0 2 . . 2
O5 Co1 O3 C17 6.7(11) . . . .
O1 Co1 O3 C17 -173.5(4) . . . .
O4 Co1 O3 C17 -1.6(4) 2_455 . . .
N1 Co1 O3 C17 92.3(5) 2_556 . . .
O1 Co1 O3 C17 -95.1(4) 2 . . .
C5 N1 C1 C2 1.2(10) . . . .
Co1 N1 C1 C2 177.8(5) 2_556 . . .
N1 C1 C2 C3 -2.1(11) . . . .
C1 C2 C3 C4 2.8(10) . . . .
C1 C2 C3 C6 -178.2(6) . . . .
C2 C3 C4 C5 -2.8(11) . . . .
C6 C3 C4 C5 178.1(7) . . . .
C1 N1 C5 C4 -1.2(11) . . . .
Co1 N1 C5 C4 -178.0(6) 2_556 . . .
C3 C4 C5 N1 2.2(13) . . . .
C10 N2 C6 C7 1.2(10) . . . .
C10 N2 C6 C3 -175.2(6) . . . .
C4 C3 C6 N2 5.8(9) . . . .
C2 C3 C6 N2 -173.3(6) . . . .
C4 C3 C6 C7 -170.6(7) . . . .
C2 C3 C6 C7 10.3(10) . . . .
N2 C6 C7 C8 -4.0(10) . . . .
C3 C6 C7 C8 172.2(6) . . . .
C6 C7 C8 C9 2.8(9) . . . .
C6 C7 C8 C16 -174.4(6) . . . .
C7 C8 C9 C10 1.0(9) . . . .
C16 C8 C9 C10 178.2(6) . . . .
C6 N2 C10 C9 2.9(10) . . . .
C6 N2 C10 C13 -178.5(6) . . . .
C8 C9 C10 N2 -4.0(10) . . . .
C8 C9 C10 C13 177.5(6) . . . .
C15 N3 C11 C12 0.5(16) . . . .
N3 C11 C12 C13 0.2(13) . . . .
C11 C12 C13 C14 -0.6(12) . . . .
C11 C12 C13 C10 179.0(7) . . . .
N2 C10 C13 C12 171.5(7) . . . .
C9 C10 C13 C12 -9.8(11) . . . .
N2 C10 C13 C14 -8.9(11) . . . .
C9 C10 C13 C14 169.7(8) . . . .
C12 C13 C14 C15 0.3(17) . . . .
C10 C13 C14 C15 -179.2(11) . . . .
C11 N3 C15 C14 -1(2) . . . .
C13 C14 C15 N3 0(2) . . . .
Co1 O1 C16 O2 115.6(7) . . . .
Co1 O1 C16 O2 -61.2(9) 2 . . .
Co1 O1 C16 C8 -64.7(7) . . . .
Co1 O1 C16 C8 118.5(5) 2 . . .
C7 C8 C16 O2 -32.7(10) . . . .
C9 C8 C16 O2 150.1(7) . . . .
C7 C8 C16 O1 147.5(6) . . . .
C9 C8 C16 O1 -29.7(9) . . . .
Co1 O3 C17 O4 179.1(5) . . . .
Co1 O3 C17 C17 3.1(9) . . . 2_455
Co1 O4 C17 O3 -178.0(5) 2_455 . . .
Co1 O4 C17 C17 -2.0(9) 2_455 . . 2_455
O1 Co1 O5 C18 100.0(6) . . . .
O4 Co1 O5 C18 -72.0(6) 2_455 . . .
O3 Co1 O5 C18 -80.1(10) . . . .
N1 Co1 O5 C18 -165.7(6) 2_556 . . .
O1 Co1 O5 C18 20.8(6) 2 . . .
Co1 O5 C18 N4 164.3(6) . . . .
C19 N4 C18 O5 -0.4(13) . . . .
C20 N4 C18 O5 -179.5(8) . . . .
