#------------------------------------------------------------------------------
#$Date: 2023-09-19 04:47:56 +0300 (Tue, 19 Sep 2023) $
#$Revision: 286397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569897.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_1569897
loop_
_publ_author_name
'Guan, Lei'
'Wang, Ying'
'Jin, Hongzhe'
'Yin, Pengpeng'
_publ_section_title
;
 A new route for the syntheses of coordination polymers using magnetic
 influence: syntheses, crystal structures and fluorescence properties.
;
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252523007650
_journal_volume                  10
_journal_year                    2023
_chemical_formula_sum            'C24 H20 Co N4 O8'
_chemical_formula_weight         551.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                94.751(2)
_cell_angle_beta                 101.411(2)
_cell_angle_gamma                107.809(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7901(4)
_cell_length_b                   10.0895(7)
_cell_length_c                   15.5233(8)
_cell_measurement_reflns_used    6677
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.71
_cell_volume                     1125.17(11)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10738
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.146
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.2935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4509
_reflns_number_total             5141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ed5029.cif
_cod_data_source_block           compound_4
_cod_database_code               1569897
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_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_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 0.29366(3) 0.43645(3) 0.83093(2) 0.01750(11) Uani 1 1 d . . . . .
O1 O 0.23677(19) 0.22458(15) 0.78891(9) 0.0223(3) Uani 1 1 d . . . . .
O8 O 0.19363(19) 0.38260(15) 0.95166(8) 0.0230(3) Uani 1 1 d . . . . .
H8A H 0.077468 0.398799 0.948327 0.034 Uiso 1 1 d R U . . .
H8B H 0.176950 0.285182 0.955574 0.034 Uiso 1 1 d R U . . .
O7 O 0.5593(2) 0.44591(17) 0.89956(9) 0.0280(3) Uani 1 1 d . . . . .
H7A H 0.606347 0.522998 0.947850 0.042 Uiso 1 1 d R U . . .
H7B H 0.640602 0.459982 0.859570 0.042 Uiso 1 1 d R U . . .
O6 O -0.02493(19) -0.42596(15) 0.22787(9) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.1020(2) 0.11573(16) 0.88981(9) 0.0291(3) Uani 1 1 d . . . . .
O5 O 0.1721(2) -0.34399(17) 0.14311(9) 0.0288(3) Uani 1 1 d . . . . .
O3 O -0.0739(2) -0.14488(17) 0.85770(10) 0.0310(3) Uani 1 1 d . . . . .
H3 H -0.024274 -0.066210 0.887310 0.047 Uiso 1 1 calc R U . . .
O4 O 0.4039(2) -0.09281(19) 0.18746(10) 0.0343(4) Uani 1 1 d . . . . .
H4 H 0.345339 -0.168280 0.155223 0.052 Uiso 1 1 calc R U . . .
N2 N 0.3587(2) 0.65150(18) 0.88238(10) 0.0206(3) Uani 1 1 d . . . . .
N1 N 0.3758(2) 0.46708(18) 0.70829(10) 0.0202(3) Uani 1 1 d . . . . .
N3 N 0.1102(2) -0.1710(2) 0.53120(11) 0.0274(4) Uani 1 1 d . . . . .
N4 N 0.1937(2) -0.0574(2) 0.50741(11) 0.0273(4) Uani 1 1 d . . . . .
C6 C 0.5887(3) 0.8782(2) 0.93560(13) 0.0239(4) Uani 1 1 d . . . . .
H6 H 0.708813 0.937148 0.939339 0.029 Uiso 1 1 calc R U . . .
C1 C 0.4728(2) 0.4928(2) 0.54335(11) 0.0192(4) Uani 1 1 d . . . . .
C12 C 0.0830(3) -0.0210(2) 0.75482(12) 0.0199(4) Uani 1 1 d . . . . .
C11 C 0.1467(3) 0.1166(2) 0.81510(12) 0.0206(4) Uani 1 1 d . . . . .
C7 C 0.4706(3) 0.9279(2) 0.97573(12) 0.0200(4) Uani 1 1 d . . . . .
C18 C 0.2105(3) -0.2063(2) 0.28124(12) 0.0210(4) Uani 1 1 d . . . . .
C19 C 0.1579(3) -0.1975(2) 0.36182(12) 0.0218(4) Uani 1 1 d . . . . .
H19 H 0.069519 -0.274392 0.374333 0.026 Uiso 1 1 calc R U . . .
C8 C 0.2929(3) 0.8324(2) 0.96646(13) 0.0234(4) Uani 1 1 d . . . . .
H8 H 0.207770 0.858958 0.992040 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3446(3) -0.0898(2) 0.26314(13) 0.0249(4) Uani 1 1 d . . . . .
C13 C 0.1276(3) -0.0268(2) 0.67263(12) 0.0223(4) Uani 1 1 d . . . . .
H13 H 0.197620 0.055004 0.655678 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1133(3) -0.3348(2) 0.21357(12) 0.0216(4) Uani 1 1 d . . . . .
C9 C 0.5297(3) 0.7434(2) 0.89063(13) 0.0243(4) Uani 1 1 d . . . . .
H9 H 0.612236 0.714118 0.864509 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2359(3) -0.0756(2) 0.42317(13) 0.0252(4) Uani 1 1 d . . . . .
C10 C 0.2430(3) 0.6991(2) 0.91971(13) 0.0241(4) Uani 1 1 d . . . . .
H10 H 0.122592 0.638789 0.913595 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0683(3) -0.1541(2) 0.61535(13) 0.0244(4) Uani 1 1 d . . . . .
C22 C 0.4175(3) 0.0351(2) 0.32361(15) 0.0316(5) Uani 1 1 d . . . . .
H22 H 0.502773 0.113583 0.310711 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3289(3) 0.5563(2) 0.65654(13) 0.0249(4) Uani 1 1 d . . . . .
H2 H 0.264100 0.611280 0.676639 0.030 Uiso 1 1 calc R U . . .
C15 C -0.0247(3) -0.1452(2) 0.77917(13) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.4686(3) 0.3896(2) 0.67721(12) 0.0243(4) Uani 1 1 d . . . . .
H3A H 0.500444 0.325383 0.711376 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5200(3) 0.3997(2) 0.59679(13) 0.0251(4) Uani 1 1 d . . . . .
H4A H 0.585998 0.344204 0.578693 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3626(3) 0.0417(2) 0.40244(14) 0.0307(5) Uani 1 1 d . . . . .
H23 H 0.410445 0.125300 0.442411 0.037 Uiso 1 1 calc R U . . .
C16 C -0.0834(3) -0.2727(2) 0.72202(15) 0.0308(5) Uani 1 1 d . . . . .
H16 H -0.153795 -0.354883 0.738441 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3719(3) 0.5711(2) 0.57478(13) 0.0250(4) Uani 1 1 d . . . . .
H5 H 0.333587 0.633144 0.540817 0.030 Uiso 1 1 calc R U . . .
C17 C -0.0365(3) -0.2763(2) 0.64121(15) 0.0303(5) Uani 1 1 d . . . . .
H17 H -0.075230 -0.361549 0.603235 0.036 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O1 Co1 O6 92.02(6) . 2_556 ?
O1 Co1 O7 88.63(6) . . ?
O6 Co1 O7 175.67(5) 2_556 . ?
O1 Co1 N2 176.31(5) . . ?
O6 Co1 N2 90.26(6) 2_556 . ?
O7 Co1 N2 88.88(6) . . ?
O1 Co1 N1 85.42(6) . . ?
O6 Co1 N1 91.05(6) 2_556 . ?
O7 Co1 N1 93.27(6) . . ?
N2 Co1 N1 97.44(6) . . ?
O1 Co1 O8 89.16(5) . . ?
O6 Co1 O8 87.31(5) 2_556 . ?
O7 Co1 O8 88.41(5) . . ?
N2 Co1 O8 88.05(6) . . ?
N1 Co1 O8 174.28(6) . . ?
C11 O1 Co1 131.94(12) . . ?
Co1 O8 H8A 109.5 . . ?
Co1 O8 H8B 109.4 . . ?
H8A O8 H8B 109.5 . . ?
Co1 O7 H7A 109.4 . . ?
Co1 O7 H7B 109.3 . . ?
H7A O7 H7B 109.5 . . ?
C24 O6 Co1 121.29(12) . 2_556 ?
C15 O3 H3 109.5 . . ?
C20 O4 H4 109.5 . . ?
C10 N2 C9 116.30(17) . . ?
C10 N2 Co1 122.33(14) . . ?
C9 N2 Co1 120.71(13) . . ?
C3 N1 C2 116.63(16) . . ?
C3 N1 Co1 120.32(13) . . ?
C2 N1 Co1 122.92(13) . . ?
N4 N3 C14 114.18(18) . . ?
N3 N4 C21 113.69(18) . . ?
C9 C6 C7 120.73(18) . . ?
C9 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C4 C1 C5 116.48(16) . . ?
C4 C1 C1 121.4(2) . 2_666 ?
C5 C1 C1 122.2(2) . 2_666 ?
C13 C12 C15 119.14(18) . . ?
C13 C12 C11 119.77(18) . . ?
C15 C12 C11 121.08(16) . . ?
O1 C11 O2 124.45(18) . . ?
O1 C11 C12 118.43(16) . . ?
O2 C11 C12 117.10(17) . . ?
C6 C7 C8 115.66(17) . . ?
C6 C7 C7 122.1(2) . 2_677 ?
C8 C7 C7 122.2(2) . 2_677 ?
C19 C18 C20 119.25(18) . . ?
C19 C18 C24 119.29(18) . . ?
C20 C18 C24 121.30(17) . . ?
C21 C19 C18 120.61(19) . . ?
C21 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C10 C8 C7 120.37(17) . . ?
C10 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
O4 C20 C22 117.9(2) . . ?
O4 C20 C18 122.06(19) . . ?
C22 C20 C18 119.99(19) . . ?
C12 C13 C14 120.50(19) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
O6 C24 O5 123.70(18) . . ?
O6 C24 C18 118.35(16) . . ?
O5 C24 C18 117.92(18) . . ?
N2 C9 C6 123.38(17) . . ?
N2 C9 H9 118.3 . . ?
C6 C9 H9 118.3 . . ?
C19 C21 C23 119.47(19) . . ?
C19 C21 N4 124.73(19) . . ?
C23 C21 N4 115.78(19) . . ?
N2 C10 C8 123.53(18) . . ?
N2 C10 H10 118.2 . . ?
C8 C10 H10 118.2 . . ?
C13 C14 C17 119.45(18) . . ?
C13 C14 N3 124.56(19) . . ?
C17 C14 N3 115.98(18) . . ?
C23 C22 C20 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C20 C22 H22 120.2 . . ?
N1 C2 C5 123.50(18) . . ?
N1 C2 H2 118.3 . . ?
C5 C2 H2 118.3 . . ?
O3 C15 C16 118.18(19) . . ?
O3 C15 C12 121.46(18) . . ?
C16 C15 C12 120.36(18) . . ?
N1 C3 C4 123.51(17) . . ?
N1 C3 H3A 118.2 . . ?
C4 C3 H3A 118.2 . . ?
C3 C4 C1 119.98(17) . . ?
C3 C4 H4A 120.0 . . ?
C1 C4 H4A 120.0 . . ?
C22 C23 C21 120.9(2) . . ?
C22 C23 H23 119.6 . . ?
C21 C23 H23 119.6 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C2 C5 C1 119.87(17) . . ?
C2 C5 H5 120.1 . . ?
C1 C5 H5 120.1 . . ?
C16 C17 C14 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C14 C17 H17 119.5 . . ?
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 O1 2.0655(14) . ?
Co1 O6 2.0783(13) 2_556 ?
Co1 O7 2.1016(14) . ?
Co1 N2 2.1173(17) . ?
Co1 N1 2.1418(15) . ?
Co1 O8 2.2142(13) . ?
O1 C11 1.250(2) . ?
O8 H8A 0.9600 . ?
O8 H8B 0.9600 . ?
O7 H7A 0.9600 . ?
O7 H7B 0.9600 . ?
O6 C24 1.256(2) . ?
O2 C11 1.275(2) . ?
O5 C24 1.274(2) . ?
O3 C15 1.348(2) . ?
O3 H3 0.8200 . ?
O4 C20 1.346(2) . ?
O4 H4 0.8200 . ?
N2 C10 1.344(2) . ?
N2 C9 1.345(3) . ?
N1 C3 1.338(2) . ?
N1 C2 1.340(3) . ?
N3 N4 1.258(3) . ?
N3 C14 1.417(2) . ?
N4 C21 1.421(2) . ?
C6 C9 1.372(3) . ?
C6 C7 1.393(3) . ?
C6 H6 0.9300 . ?
C1 C4 1.387(3) . ?
C1 C5 1.396(3) . ?
C1 C1 1.494(3) 2_666 ?
C12 C13 1.388(3) . ?
C12 C15 1.406(3) . ?
C12 C11 1.493(3) . ?
C7 C8 1.396(3) . ?
C7 C7 1.473(4) 2_677 ?
C18 C19 1.395(3) . ?
C18 C20 1.404(3) . ?
C18 C24 1.489(3) . ?
C19 C21 1.381(3) . ?
C19 H19 0.9300 . ?
C8 C10 1.375(3) . ?
C8 H8 0.9300 . ?
C20 C22 1.396(3) . ?
C13 C14 1.393(3) . ?
C13 H13 0.9300 . ?
C9 H9 0.9300 . ?
C21 C23 1.397(3) . ?
C10 H10 0.9300 . ?
C14 C17 1.394(3) . ?
C22 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C2 C5 1.383(3) . ?
C2 H2 0.9300 . ?
C15 C16 1.394(3) . ?
C3 C4 1.387(3) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C23 H23 0.9300 . ?
C16 C17 1.375(3) . ?
C16 H16 0.9300 . ?
C5 H5 0.9300 . ?
C17 H17 0.9300 . ?
