#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:43:54 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242085.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_7242085
loop_
_publ_author_name
'Yu, Huaguang'
'Sun, Jing'
_publ_section_title
;
 Synthesis, structure, and fluorescence properties of coordination
 polymers of 3,5-bis(1′,2′,4′-triazol-1′-yl)
 pyridine
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1744
_journal_page_last               1755
_journal_paper_doi               10.1039/D0CE01649G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '0.5(C40 H32 Co2 N28 O8)'
_chemical_formula_sum            'C20 H16 Co N14 O4'
_chemical_formula_weight         575.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc26mb5c
_audit_creation_date             2020-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-14 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.849(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5717(10)
_cell_length_b                   7.6109(3)
_cell_length_c                   16.3266(8)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.52
_cell_volume                     2403.73(19)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17769
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.522
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1264 before and 0.0421 after correction. The Ratio of minimum to maximum transmission is 0.8897. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0426P)²+4.7621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2454
_reflns_number_total             2737
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01649g2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 7242085--7242088.cif.'
_cod_database_code               7242085
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C5(H5), C4(H4), C1(H1), C9(H9), C8(H8), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.5000 0.0000 0.02103(11) Uani 1 2 d S T P . .
N5 N -0.35825(8) -0.0819(2) -0.18595(11) 0.0240(3) Uani 1 1 d . . . . .
N3 N -0.12908(8) 0.1657(2) 0.04337(11) 0.0272(4) Uani 1 1 d . . . . .
N1 N -0.05372(8) 0.3184(2) 0.03677(12) 0.0299(4) Uani 1 1 d . . . . .
C3 C -0.18949(9) 0.0794(2) 0.02245(13) 0.0232(4) Uani 1 1 d . . . . .
C2 C -0.11748(9) 0.2580(2) -0.01537(13) 0.0238(4) Uani 1 1 d . . . . .
H2 H -0.1498 0.2768 -0.0833 0.029 Uiso 1 1 calc R . . . .
C6 C -0.30048(9) -0.0404(2) -0.08838(13) 0.0221(4) Uani 1 1 d . . . . .
N4 N -0.24907(9) -0.0473(2) 0.08660(12) 0.0294(4) Uani 1 1 d . . . . .
C7 C -0.24319(10) 0.0412(3) -0.07476(14) 0.0239(4) Uani 1 1 d . . . . .
H7 H -0.2410 0.0689 -0.1283 0.029 Uiso 1 1 calc R . . . .
C5 C -0.30201(10) -0.0832(3) -0.00681(14) 0.0260(4) Uani 1 1 d . . . . .
H5 H -0.3410 -0.1383 -0.0176 0.031 Uiso 1 1 calc R . . . .
C4 C -0.19381(10) 0.0331(3) 0.10126(14) 0.0282(4) Uani 1 1 d . . . . .
H4 H -0.1569 0.0592 0.1661 0.034 Uiso 1 1 calc R . . . .
N2 N -0.07043(11) 0.1608(4) 0.13770(14) 0.0640(8) Uani 1 1 d . . . . .
C1 C -0.02731(13) 0.2527(5) 0.12884(18) 0.0626(9) Uani 1 1 d . . . . .
H1 H 0.0183 0.2715 0.1821 0.075 Uiso 1 1 calc R . . . .
C9 C -0.37600(10) -0.0184(3) -0.27412(14) 0.0264(4) Uani 1 1 d . . . . .
H9 H -0.3502 0.0619 -0.2829 0.032 Uiso 1 1 calc R . . . .
N7 N -0.43551(8) -0.0866(2) -0.34672(11) 0.0265(3) Uani 1 1 d . . . . .
N6 N -0.40706(9) -0.1987(3) -0.20016(13) 0.0398(5) Uani 1 1 d . . . . .
C8 C -0.45177(11) -0.1966(3) -0.29775(15) 0.0373(5) Uani 1 1 d . . . . .
H8 H -0.4915 -0.2653 -0.3306 0.045 Uiso 1 1 calc R . . . .
O1 O -0.07720(7) 0.6789(2) -0.03941(12) 0.0356(3) Uani 1 1 d . . . . .
O2 O -0.12945(11) 0.9207(3) -0.12632(18) 0.0712(7) Uani 1 1 d . . . . .
C10 C -0.08103(12) 0.8379(3) -0.0586(2) 0.0450(6) Uani 1 1 d . . . . .
H10 H -0.0413 0.9029 -0.0151 0.054 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
_geom_angle_publ_flag
N1 Co1 N1 180.0 . 5_565 ?
N7 Co1 N1 90.54(6) 8_556 . ?
N7 Co1 N1 89.46(6) 8_556 5_565 ?
N7 Co1 N1 90.54(6) 4_454 5_565 ?
N7 Co1 N1 89.46(6) 4_454 . ?
N7 Co1 N7 180.0 8_556 4_454 ?
O1 Co1 N1 87.52(6) 5_565 5_565 ?
O1 Co1 N1 87.52(6) . . ?
O1 Co1 N1 92.48(6) . 5_565 ?
O1 Co1 N1 92.48(6) 5_565 . ?
O1 Co1 N7 94.10(6) 5_565 4_454 ?
O1 Co1 N7 85.90(6) 5_565 8_556 ?
O1 Co1 N7 85.90(6) . 4_454 ?
O1 Co1 N7 94.10(6) . 8_556 ?
O1 Co1 O1 180.0 . 5_565 ?
C9 N5 C6 129.56(16) . . ?
C9 N5 N6 109.70(15) . . ?
N6 N5 C6 120.72(15) . . ?
C2 N3 C3 131.13(16) . . ?
C2 N3 N2 109.52(16) . . ?
N2 N3 C3 119.34(16) . . ?
C2 N1 Co1 132.24(13) . . ?
C2 N1 C1 102.71(17) . . ?
C1 N1 Co1 124.78(14) . . ?
C7 C3 N3 120.51(16) . . ?
C7 C3 C4 120.34(17) . . ?
C4 C3 N3 119.15(16) . . ?
N3 C2 H2 124.9 . . ?
N1 C2 N3 110.22(16) . . ?
N1 C2 H2 124.9 . . ?
C7 C6 N5 120.17(16) . . ?
C7 C6 C5 120.53(17) . . ?
C5 C6 N5 119.30(17) . . ?
C4 N4 C5 118.64(17) . . ?
C3 C7 C6 116.63(17) . . ?
C3 C7 H7 121.7 . . ?
C6 C7 H7 121.7 . . ?
C6 C5 H5 119.1 . . ?
N4 C5 C6 121.79(18) . . ?
N4 C5 H5 119.1 . . ?
C3 C4 H4 119.0 . . ?
N4 C4 C3 122.06(18) . . ?
N4 C4 H4 119.0 . . ?
C1 N2 N3 102.21(18) . . ?
N1 C1 H1 122.3 . . ?
N2 C1 N1 115.3(2) . . ?
N2 C1 H1 122.3 . . ?
N5 C9 H9 125.0 . . ?
N7 C9 N5 110.04(17) . . ?
N7 C9 H9 125.0 . . ?
C9 N7 Co1 127.17(14) . 4_444 ?
C9 N7 C8 103.10(16) . . ?
C8 N7 Co1 128.55(13) . 4_444 ?
C8 N6 N5 102.22(17) . . ?
N7 C8 H8 122.5 . . ?
N6 C8 N7 114.92(18) . . ?
N6 C8 H8 122.5 . . ?
C10 O1 Co1 130.38(15) . . ?
O1 C10 H10 115.5 . . ?
O2 C10 O1 129.1(2) . . ?
O2 C10 H10 115.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.1780(16) 5_565 ?
Co1 N1 2.1779(16) . ?
Co1 N7 2.1589(15) 4_454 ?
Co1 N7 2.1589(15) 8_556 ?
Co1 O1 2.0595(14) . ?
Co1 O1 2.0595(14) 5_565 ?
N5 C6 1.419(2) . ?
N5 C9 1.339(2) . ?
N5 N6 1.365(2) . ?
N3 C3 1.421(2) . ?
N3 C2 1.337(2) . ?
N3 N2 1.361(2) . ?
N1 C2 1.316(2) . ?
N1 C1 1.352(3) . ?
C3 C7 1.382(2) . ?
C3 C4 1.393(3) . ?
C2 H2 0.9300 . ?
C6 C7 1.384(3) . ?
C6 C5 1.391(3) . ?
N4 C5 1.335(3) . ?
N4 C4 1.331(3) . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
N2 C1 1.308(3) . ?
C1 H1 0.9300 . ?
C9 H9 0.9300 . ?
C9 N7 1.320(2) . ?
N7 Co1 2.1588(15) 4_444 ?
N7 C8 1.355(3) . ?
N6 C8 1.316(3) . ?
C8 H8 0.9300 . ?
O1 C10 1.240(3) . ?
O2 C10 1.217(3) . ?
C10 H10 0.9300 . ?
