#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:50:50 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/35/7243584.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_7243584
loop_
_publ_author_name
'Liu, Ya'
'Ren, Li'
'Cui, Guang-Hua'
_publ_section_title
;
 Two Co(ii)-based coordination polymers as multi-responsive luminescent
 sensors for the detection of levofloxacin, benzaldehyde and Fe3+ ions in
 water media
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              7485
_journal_page_last               7495
_journal_paper_doi               10.1039/D1CE01169C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C28.5 H21 Co N3 O5'
_chemical_formula_weight         544.41
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-03 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.237(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6009(7)
_cell_length_b                   30.1566(12)
_cell_length_c                   13.5693(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4924.8(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.948
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34509
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_min         2.072
_exptl_absorpt_coefficient_mu    0.743
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             2240
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0519
_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)+(0.0599P)²+3.3064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4979
_reflns_number_total             7162
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01169c1.cif
_cod_data_source_block           sys-85-2
_cod_depositor_comments
'Adding full bibliography for 7243583--7243584.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28.50 H21 Co N3 O5'
_cod_database_code               7243584
_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+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 0.000000 0.71011(2) 0.750000 0.03496(12) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.99370(2) 0.750000 0.03947(12) Uani 1 2 d S T P . .
O1 O 0.05446(14) 0.66915(6) 0.66442(15) 0.0568(5) Uani 1 1 d . . . . .
O5 O 0.87030(14) 0.50491(6) 0.61560(15) 0.0553(5) Uani 1 1 d . . . . .
O3 O 0.38425(14) 0.58469(7) 0.44054(14) 0.0641(6) Uani 1 1 d . . . . .
O2 O 0.11877(17) 0.73009(6) 0.60937(15) 0.0638(5) Uani 1 1 d . . . . .
N1 N 0.13244(15) 0.74703(6) 0.83096(15) 0.0416(4) Uani 1 1 d . . . . .
O4 O 0.86022(15) 0.53843(6) 0.75492(18) 0.0693(6) Uani 1 1 d . . . . .
N3 N 0.42657(15) 0.94462(6) 0.81884(16) 0.0434(4) Uani 1 1 d . . . . .
N2 N 0.23693(16) 0.80522(6) 0.89806(15) 0.0441(4) Uani 1 1 d . . . . .
C5 C 0.31848(18) 0.60992(8) 0.48698(18) 0.0443(5) Uani 1 1 d . . . . .
C2 C 0.18188(16) 0.66046(7) 0.56749(17) 0.0364(4) Uani 1 1 d . . . . .
C7 C 0.18786(18) 0.61512(8) 0.58281(18) 0.0418(5) Uani 1 1 d . . . . .
H7 H 0.146313 0.601662 0.620824 0.050 Uiso 1 1 calc R U . . .
C18 C 0.24430(18) 0.73570(7) 0.84704(17) 0.0400(5) Uani 1 1 d . . . . .
C12 C 0.70277(18) 0.54402(7) 0.6042(2) 0.0452(6) Uani 1 1 d . . . . .
C9 C 0.48857(18) 0.57184(8) 0.50052(19) 0.0451(5) Uani 1 1 d . . . . .
C11 C 0.65957(19) 0.53718(8) 0.4995(2) 0.0491(6) Uani 1 1 d . . . . .
H11 H 0.702689 0.523047 0.463938 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2561(2) 0.58965(8) 0.5413(2) 0.0485(6) Uani 1 1 d . . . . .
H6 H 0.259376 0.559058 0.550364 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3117(2) 0.65454(9) 0.4691(2) 0.0514(6) Uani 1 1 d . . . . .
H4 H 0.352616 0.667747 0.430226 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2433(2) 0.67979(8) 0.5096(2) 0.0476(6) Uani 1 1 d . . . . .
H3 H 0.238432 0.710205 0.497850 0.057 Uiso 1 1 calc R U . . .
C17 C 0.13230(19) 0.78853(7) 0.86230(19) 0.0422(5) Uani 1 1 d . . . . .
C10 C 0.5532(2) 0.55096(8) 0.4461(2) 0.0494(6) Uani 1 1 d . . . . .
H10 H 0.525101 0.546407 0.375372 0.059 Uiso 1 1 calc R U . . .
C1 C 0.11357(19) 0.68952(9) 0.61569(19) 0.0470(6) Uani 1 1 d . . . . .
C25 C 0.32828(18) 0.87890(8) 0.90619(18) 0.0415(5) Uani 1 1 d . . . . .
C19 C 0.3096(2) 0.77233(8) 0.88746(19) 0.0456(5) Uani 1 1 d . . . . .
C28 C 0.4465(2) 0.94145(8) 0.9203(2) 0.0490(6) Uani 1 1 d . . . . .
H28 H 0.494136 0.962010 0.962045 0.059 Uiso 1 1 calc R U . . .
C14 C 0.81758(19) 0.52867(7) 0.6620(2) 0.0489(6) Uani 1 1 d . . . . .
C23 C 0.2930(2) 0.69663(8) 0.82867(19) 0.0486(6) Uani 1 1 d . . . . .
H23 H 0.250924 0.671400 0.804351 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3999(2) 0.90910(8) 0.9672(2) 0.0470(6) Uani 1 1 d . . . . .
H29 H 0.416922 0.907869 1.038697 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5298(2) 0.57878(9) 0.6044(2) 0.0536(7) Uani 1 1 d . . . . .
H8 H 0.486440 0.592642 0.640059 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6372(2) 0.56496(9) 0.6564(2) 0.0551(7) Uani 1 1 d . . . . .
H13 H 0.665520 0.569823 0.727023 0.066 Uiso 1 1 calc R U . . .
C15 C 0.000000 0.84266(11) 0.750000 0.0644(12) Uani 1 2 d S T P . .
H15A H -0.062386 0.861663 0.749134 0.077 Uiso 0.5 1 calc R U P . .
H15B H 0.062385 0.861664 0.750868 0.077 Uiso 0.5 1 calc R U P . .
C16 C 0.0301(2) 0.81532(8) 0.8488(2) 0.0569(7) Uani 1 1 d . . . . .
H16A H 0.040861 0.835059 0.907389 0.068 Uiso 1 1 calc R U . . .
H16B H -0.031234 0.795663 0.847605 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2732(2) 0.84570(9) 0.9574(2) 0.0530(6) Uani 1 1 d . . . . .
H24A H 0.324627 0.837778 1.023708 0.064 Uiso 1 1 calc R U . . .
H24B H 0.209118 0.859577 0.970336 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3598(2) 0.91418(10) 0.7611(2) 0.0634(8) Uani 1 1 d . . . . .
H27 H 0.346402 0.915223 0.689952 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3097(2) 0.88142(10) 0.8014(2) 0.0654(8) Uani 1 1 d . . . . .
H26 H 0.263396 0.860959 0.758009 0.078 Uiso 1 1 calc R U . . .
C22 C 0.4070(2) 0.69692(10) 0.8482(3) 0.0679(8) Uani 1 1 d . . . . .
H22 H 0.442261 0.671253 0.836269 0.082 Uiso 1 1 calc R U . . .
C20 C 0.4242(2) 0.77231(11) 0.9059(2) 0.0670(8) Uani 1 1 d . . . . .
H20 H 0.467014 0.797227 0.931394 0.080 Uiso 1 1 calc R U . . .
C21 C 0.4705(3) 0.73418(12) 0.8849(3) 0.0829(11) Uani 1 1 d . . . . .
H21 H 0.546785 0.733070 0.895507 0.099 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'
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
O1 Co1 O1 101.58(12) 2_556 . ?
O1 Co1 N1 113.65(8) 2_556 . ?
O1 Co1 N1 106.88(7) . . ?
O1 Co1 N1 106.88(7) 2_556 2_556 ?
O1 Co1 N1 113.65(8) . 2_556 ?
N1 Co1 N1 113.69(11) . 2_556 ?
O5 Co2 O5 161.33(10) 4_656 3_455 ?
O5 Co2 N3 93.42(7) 4_656 . ?
O5 Co2 N3 99.70(7) 3_455 . ?
O5 Co2 N3 99.70(7) 4_656 2_656 ?
O5 Co2 N3 93.42(7) 3_455 2_656 ?
N3 Co2 N3 90.64(11) . 2_656 ?
O5 Co2 O4 60.51(8) 4_656 4_656 ?
O5 Co2 O4 107.25(8) 3_455 4_656 ?
N3 Co2 O4 153.05(8) . 4_656 ?
N3 Co2 O4 87.54(8) 2_656 4_656 ?
O5 Co2 O4 107.25(8) 4_656 3_455 ?
O5 Co2 O4 60.51(8) 3_455 3_455 ?
N3 Co2 O4 87.54(8) . 3_455 ?
N3 Co2 O4 153.05(8) 2_656 3_455 ?
O4 Co2 O4 105.77(11) 4_656 3_455 ?
O5 Co2 C14 30.49(8) 4_656 4_656 ?
O5 Co2 C14 136.41(8) 3_455 4_656 ?
N3 Co2 C14 123.35(9) . 4_656 ?
N3 Co2 C14 92.63(8) 2_656 4_656 ?
O4 Co2 C14 30.09(8) 4_656 4_656 ?
O4 Co2 C14 110.73(8) 3_455 4_656 ?
O5 Co2 C14 136.41(8) 4_656 3_455 ?
O5 Co2 C14 30.49(8) 3_455 3_455 ?
N3 Co2 C14 92.63(8) . 3_455 ?
N3 Co2 C14 123.36(9) 2_656 3_455 ?
O4 Co2 C14 110.73(7) 4_656 3_455 ?
O4 Co2 C14 30.09(8) 3_455 3_455 ?
C14 Co2 C14 129.87(11) 4_656 3_455 ?
C1 O1 Co1 111.21(15) . . ?
C14 O5 Co2 92.73(17) . 3_545 ?
C9 O3 C5 118.21(18) . . ?
C17 N1 C18 106.11(18) . . ?
C17 N1 Co1 127.76(16) . . ?
C18 N1 Co1 125.15(14) . . ?
C14 O4 Co2 86.26(14) . 3_545 ?
C28 N3 C27 116.9(2) . . ?
C28 N3 Co2 122.54(15) . . ?
C27 N3 Co2 120.52(17) . . ?
C17 N2 C19 107.40(18) . . ?
C17 N2 C24 128.2(2) . . ?
C19 N2 C24 123.2(2) . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 O3 117.9(2) . . ?
C6 C5 O3 120.6(2) . . ?
C7 C2 C3 119.16(19) . . ?
C7 C2 C1 121.5(2) . . ?
C3 C2 C1 119.3(2) . . ?
C2 C7 C6 119.9(2) . . ?
C23 C18 C19 120.4(2) . . ?
C23 C18 N1 131.1(2) . . ?
C19 C18 N1 108.5(2) . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 C14 121.2(2) . . ?
C13 C12 C14 120.0(2) . . ?
C8 C9 O3 124.74(19) . . ?
C8 C9 C10 120.7(2) . . ?
O3 C9 C10 114.6(2) . . ?
C12 C11 C10 121.3(2) . . ?
C5 C6 C7 119.6(2) . . ?
C5 C4 C3 119.1(2) . . ?
C4 C3 C2 120.9(2) . . ?
N1 C17 N2 111.8(2) . . ?
N1 C17 C16 124.0(2) . . ?
N2 C17 C16 123.8(2) . . ?
C11 C10 C9 118.9(2) . . ?
O2 C1 O1 124.1(2) . . ?
O2 C1 C2 120.0(2) . . ?
O1 C1 C2 115.9(2) . . ?
C26 C25 C29 117.9(2) . . ?
C26 C25 C24 123.8(2) . . ?
C29 C25 C24 118.3(2) . . ?
N2 C19 C20 131.7(2) . . ?
N2 C19 C18 106.1(2) . . ?
C20 C19 C18 122.2(3) . . ?
N3 C28 C29 123.5(2) . . ?
O4 C14 O5 120.2(2) . . ?
O4 C14 C12 121.0(2) . . ?
O5 C14 C12 118.8(3) . . ?
O4 C14 Co2 63.65(13) . 3_545 ?
O5 C14 Co2 56.77(12) . 3_545 ?
C12 C14 Co2 172.81(17) . 3_545 ?
C22 C23 C18 116.8(2) . . ?
C25 C29 C28 118.8(2) . . ?
C9 C8 C13 119.5(2) . . ?
C12 C13 C8 120.9(2) . . ?
C16 C15 C16 114.4(3) 2_556 . ?
C17 C16 C15 112.55(18) . . ?
N2 C24 C25 114.5(2) . . ?
N3 C27 C26 123.2(3) . . ?
C27 C26 C25 119.8(2) . . ?
C23 C22 C21 122.1(3) . . ?
C21 C20 C19 116.8(3) . . ?
C20 C21 C22 121.7(3) . . ?
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 1.9539(16) 2_556 ?
Co1 O1 1.9539(16) . ?
Co1 N1 2.0359(18) . ?
Co1 N1 2.0360(18) 2_556 ?
Co2 O5 2.0844(19) 4_656 ?
Co2 O5 2.0844(19) 3_455 ?
Co2 N3 2.1053(18) . ?
Co2 N3 2.1053(18) 2_656 ?
Co2 O4 2.2351(18) 4_656 ?
Co2 O4 2.2350(17) 3_455 ?
Co2 C14 2.489(2) 4_656 ?
Co2 C14 2.489(2) 3_455 ?
O1 C1 1.289(3) . ?
O5 C14 1.264(3) . ?
O3 C9 1.381(3) . ?
O3 C5 1.404(2) . ?
O2 C1 1.230(3) . ?
N1 C17 1.322(3) . ?
N1 C18 1.403(3) . ?
O4 C14 1.251(3) . ?
N3 C28 1.327(3) . ?
N3 C27 1.332(3) . ?
N2 C17 1.359(3) . ?
N2 C19 1.386(3) . ?
N2 C24 1.459(3) . ?
C5 C4 1.365(4) . ?
C5 C6 1.371(3) . ?
C2 C7 1.382(3) . ?
C2 C3 1.384(3) . ?
C2 C1 1.507(3) . ?
C7 C6 1.390(3) . ?
C18 C23 1.385(3) . ?
C18 C19 1.390(3) . ?
C12 C11 1.378(4) . ?
C12 C13 1.389(3) . ?
C12 C14 1.500(3) . ?
C9 C8 1.366(4) . ?
C9 C10 1.400(3) . ?
C11 C10 1.385(3) . ?
C4 C3 1.380(3) . ?
C17 C16 1.485(3) . ?
C25 C26 1.373(4) . ?
C25 C29 1.374(3) . ?
C25 C24 1.501(3) . ?
C19 C20 1.390(4) . ?
C28 C29 1.387(3) . ?
C23 C22 1.382(4) . ?
C8 C13 1.392(3) . ?
C15 C16 1.523(3) 2_556 ?
C15 C16 1.523(3) . ?
C27 C26 1.370(3) . ?
C22 C21 1.383(4) . ?
C20 C21 1.357(4) . ?
