#------------------------------------------------------------------------------
#$Date: 2026-05-05 11:04:43 +0200 (Tue, 05 May 2026) $
#$Revision: 305794 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/16/7251681.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_7251681
loop_
_publ_author_name
'Kumar, Rakesh'
'Maiti, Anupam'
'Mahato, Bidyadhar'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Luminescence property modulation through the structural modification of
 coordination polymers for ratiometric detection of mercuric ions in
 aqueous media
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2382
_journal_page_last               2392
_journal_paper_doi               10.1039/D5CE01203A
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C40 H31 Co N10 O6.5'
_chemical_formula_weight         814.68
_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
_audit_update_record
;
2026-02-12 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                107.5310(10)
_cell_angle_beta                 103.4100(10)
_cell_angle_gamma                92.9590(10)
_cell_formula_units_Z            1
_cell_length_a                   7.4337(2)
_cell_length_b                   10.3464(3)
_cell_length_c                   13.1723(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.9
_cell_volume                     931.62(5)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33183
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         3.296
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0392
_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)+(0.0261P)²+0.5302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3861
_reflns_number_total             4296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01203a2.cif
_cod_data_source_block           DG2
_cod_depositor_comments
'Adding full bibliography for 7251680--7251682.cif.'
_cod_original_formula_sum        'C40 H31 Co N10 O6.50'
_cod_database_code               7251681
_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 1.000000 0.500000 1.000000 0.02727(10) Uani 1 2 d S . P . .
O1W O 1.1685(2) 0.67813(15) 1.01969(12) 0.0404(3) Uani 1 1 d . . . . .
O1 O 0.79977(19) 0.53964(14) 0.87631(10) 0.0376(3) Uani 1 1 d . . . . .
O2 O 0.8673(2) 0.76328(16) 0.90598(13) 0.0541(4) Uani 1 1 d . . . . .
N1 N 1.1237(2) 0.39346(16) 0.86661(12) 0.0345(4) Uani 1 1 d . . . . .
N5 N 0.3447(2) 0.60835(17) 0.55827(13) 0.0367(4) Uani 1 1 d . . . . .
N3 N 1.2434(2) 0.05902(17) 0.54618(13) 0.0393(4) Uani 1 1 d . . . . .
N2 N 1.2435(3) 0.18316(18) 0.56794(14) 0.0428(4) Uani 1 1 d . . . . .
N4 N 1.3183(2) -0.15252(17) 0.23528(13) 0.0422(4) Uani 1 1 d . . . . .
C15 C 0.4676(3) 0.70815(19) 0.75824(15) 0.0338(4) Uani 1 1 d . . . . .
C19 C 0.1682(3) 0.7549(3) 0.66266(19) 0.0482(5) Uani 1 1 d . . . . .
C18 C 0.1466(4) 0.8358(3) 0.7607(2) 0.0540(6) Uani 1 1 d . . . . .
H18 H 0.039289 0.877874 0.762485 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2839(4) 0.8565(2) 0.85873(19) 0.0509(6) Uani 1 1 d . . . . .
H17 H 0.268095 0.913615 0.924787 0.061 Uiso 1 1 calc R U . . .
C9 C 1.3206(3) -0.0173(2) 0.26600(17) 0.0484(5) Uani 1 1 d . . . . .
H9 H 1.336802 0.027373 0.216496 0.058 Uiso 1 1 calc R U . . .
C10 C 1.3004(3) 0.0603(2) 0.36716(17) 0.0430(5) Uani 1 1 d . . . . .
C4 C 1.1788(3) 0.3837(2) 0.69291(16) 0.0436(5) Uani 1 1 d . . . . .
H4 H 1.185183 0.427494 0.641418 0.052 Uiso 1 1 calc R U . . .
C2 C 1.2062(3) 0.1890(2) 0.75318(16) 0.0407(5) Uani 1 1 d . . . . .
H2 H 1.232438 0.099800 0.743436 0.049 Uiso 1 1 calc R U . . .
C1 C 1.1616(3) 0.2645(2) 0.84767(15) 0.0401(5) Uani 1 1 d . . . . .
H1 H 1.157671 0.223617 0.901193 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3302(3) 0.6894(2) 0.65869(15) 0.0354(4) Uani 1 1 d . . . . .
C16 C 0.4403(3) 0.7938(2) 0.85843(17) 0.0430(5) Uani 1 1 d . . . . .
H16 H 0.529667 0.807233 0.924344 0.052 Uiso 1 1 calc R U . . .
C5 C 1.1370(3) 0.4521(2) 0.79055(16) 0.0412(5) Uani 1 1 d . . . . .
H5 H 1.117256 0.543082 0.803947 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6241(3) 0.63591(19) 0.75157(14) 0.0331(4) Uani 1 1 d . . . . .
C6 C 1.2733(3) -0.00654(19) 0.43984(14) 0.0328(4) Uani 1 1 d . . . . .
C20 C 0.4935(3) 0.54421(19) 0.55534(14) 0.0329(4) Uani 1 1 d . . . . .
C11 C 0.7770(3) 0.6482(2) 0.85390(14) 0.0350(4) Uani 1 1 d . . . . .
C13 C 0.6357(3) 0.5549(2) 0.65049(14) 0.0351(4) Uani 1 1 d . . . . .
H13 H 0.737168 0.506870 0.644510 0.042 Uiso 1 1 calc R U . . .
C8 C 1.2972(3) -0.2143(2) 0.30764(16) 0.0395(4) Uani 1 1 d . . . . .
H8 H 1.297946 -0.308435 0.287821 0.047 Uiso 1 1 calc R U . . .
C3 C 1.2109(3) 0.2496(2) 0.67332(15) 0.0361(4) Uani 1 1 d . . . . .
C7 C 1.2743(3) -0.1464(2) 0.41065(15) 0.0377(4) Uani 1 1 d . . . . .
H7 H 1.260034 -0.193421 0.458919 0.045 Uiso 1 1 calc R U . . .
O2W O 1.071(2) -0.0210(19) 0.0621(12) 0.155(5) Uiso 0.25 1 d G . P . .
H2WA H 1.010576 -0.092906 -0.001346 0.233 Uiso 0.25 1 d G U P . .
H2WB H 1.156796 0.016812 0.043846 0.233 Uiso 0.25 1 d G U P . .
H1WA H 1.228(4) 0.728(3) 1.078(2) 0.065(9) Uiso 1 1 d . . . . .
H1WB H 1.090(5) 0.731(3) 0.991(3) 0.090(11) Uiso 1 1 d . . . . .
H10 H 1.303(3) 0.154(3) 0.383(2) 0.055(7) Uiso 1 1 d . . . . .
H19 H 0.074(4) 0.735(3) 0.596(2) 0.058(7) Uiso 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
_geom_angle_publ_flag
O1W Co1 O1W 180.00(5) 2_767 . ?
O1W Co1 O1 89.75(6) 2_767 2_767 ?
O1W Co1 O1 90.25(6) . 2_767 ?
O1W Co1 O1 90.25(6) 2_767 . ?
O1W Co1 O1 89.75(6) . . ?
O1 Co1 O1 180.0 2_767 . ?
O1W Co1 N1 92.06(6) 2_767 . ?
O1W Co1 N1 87.94(6) . . ?
O1 Co1 N1 94.42(6) 2_767 . ?
O1 Co1 N1 85.58(6) . . ?
O1W Co1 N1 87.94(6) 2_767 2_767 ?
O1W Co1 N1 92.06(6) . 2_767 ?
O1 Co1 N1 85.58(6) 2_767 2_767 ?
O1 Co1 N1 94.42(6) . 2_767 ?
N1 Co1 N1 180.0 . 2_767 ?
Co1 O1W H1WA 123(2) . . ?
Co1 O1W H1WB 105(2) . . ?
H1WA O1W H1WB 105(3) . . ?
C11 O1 Co1 130.52(12) . . ?
C5 N1 C1 117.25(16) . . ?
C5 N1 Co1 118.48(13) . . ?
C1 N1 Co1 123.54(13) . . ?
C20 N5 C14 117.85(16) . . ?
N2 N3 C6 113.44(17) . . ?
N3 N2 C3 113.98(17) . . ?
C8 N4 C9 117.30(17) . . ?
C14 C15 C16 118.98(18) . . ?
C14 C15 C12 117.32(17) . . ?
C16 C15 C12 123.68(18) . . ?
C18 C19 C14 120.3(2) . . ?
C18 C19 H19 122.2(15) . . ?
C14 C19 H19 117.4(15) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
N4 C9 C10 123.6(2) . . ?
N4 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C9 C10 C6 118.06(19) . . ?
C9 C10 H10 119.0(15) . . ?
C6 C10 H10 122.9(15) . . ?
C3 C4 C5 118.75(19) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C1 C2 C3 118.16(19) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
N1 C1 C2 123.62(19) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
N5 C14 C19 118.04(18) . . ?
N5 C14 C15 122.99(18) . . ?
C19 C14 C15 118.95(19) . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N1 C5 C4 123.02(19) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C13 C12 C15 118.82(17) . . ?
C13 C12 C11 120.09(17) . . ?
C15 C12 C11 121.09(16) . . ?
C10 C6 C7 119.27(17) . . ?
C10 C6 N3 124.64(18) . . ?
C7 C6 N3 116.09(17) . . ?
N5 C20 C13 123.07(17) . . ?
N5 C20 C20 117.0(2) . 2_666 ?
C13 C20 C20 119.9(2) . 2_666 ?
O2 C11 O1 126.96(18) . . ?
O2 C11 C12 117.26(17) . . ?
O1 C11 C12 115.77(17) . . ?
C12 C13 C20 119.93(18) . . ?
C12 C13 H13 120.0 . . ?
C20 C13 H13 120.0 . . ?
N4 C8 C7 123.63(19) . . ?
N4 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C4 C3 C2 119.11(17) . . ?
C4 C3 N2 115.59(18) . . ?
C2 C3 N2 125.29(18) . . ?
C6 C7 C8 118.04(19) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
H2WA O2W H2WB 104.5 . . ?
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 O1W 2.0872(15) 2_767 ?
Co1 O1W 2.0872(15) . ?
Co1 O1 2.0926(13) 2_767 ?
Co1 O1 2.0926(12) . ?
Co1 N1 2.1989(15) . ?
Co1 N1 2.1989(15) 2_767 ?
O1W H1WA 0.79(3) . ?
O1W H1WB 0.92(3) . ?
O1 C11 1.254(2) . ?
O2 C11 1.245(2) . ?
N1 C5 1.337(2) . ?
N1 C1 1.339(3) . ?
N5 C20 1.321(2) . ?
N5 C14 1.368(2) . ?
N3 N2 1.229(2) . ?
N3 C6 1.435(2) . ?
N2 C3 1.434(2) . ?
N4 C8 1.329(3) . ?
N4 C9 1.333(3) . ?
C15 C14 1.416(3) . ?
C15 C16 1.417(3) . ?
C15 C12 1.420(3) . ?
C19 C18 1.361(3) . ?
C19 C14 1.416(3) . ?
C19 H19 0.95(3) . ?
C18 C17 1.398(3) . ?
C18 H18 0.9300 . ?
C17 C16 1.360(3) . ?
C17 H17 0.9300 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9300 . ?
C10 C6 1.381(3) . ?
C10 H10 0.92(2) . ?
C4 C3 1.377(3) . ?
C4 C5 1.382(3) . ?
C4 H4 0.9300 . ?
C2 C1 1.379(3) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C16 H16 0.9300 . ?
C5 H5 0.9300 . ?
C12 C13 1.368(3) . ?
C12 C11 1.515(2) . ?
C6 C7 1.382(3) . ?
C20 C13 1.411(2) . ?
C20 C20 1.497(3) 2_666 ?
C13 H13 0.9300 . ?
C8 C7 1.382(3) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
O2W H2WA 0.9328 . ?
O2W H2WB 0.8500 . ?
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
_geom_torsion_publ_flag
C6 N3 N2 C3 179.08(16) . . . . ?
C14 C19 C18 C17 0.5(4) . . . . ?
C19 C18 C17 C16 -1.4(4) . . . . ?
C8 N4 C9 C10 -0.8(3) . . . . ?
N4 C9 C10 C6 -1.1(4) . . . . ?
C5 N1 C1 C2 -2.5(3) . . . . ?
Co1 N1 C1 C2 167.53(16) . . . . ?
C3 C2 C1 N1 -0.4(3) . . . . ?
C20 N5 C14 C19 -178.04(19) . . . . ?
C20 N5 C14 C15 0.7(3) . . . . ?
C18 C19 C14 N5 179.5(2) . . . . ?
C18 C19 C14 C15 0.8(3) . . . . ?
C16 C15 C14 N5 -179.80(18) . . . . ?
C12 C15 C14 N5 -1.5(3) . . . . ?
C16 C15 C14 C19 -1.1(3) . . . . ?
C12 C15 C14 C19 177.21(18) . . . . ?
C18 C17 C16 C15 1.0(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C12 C15 C16 C17 -178.0(2) . . . . ?
C1 N1 C5 C4 3.1(3) . . . . ?
Co1 N1 C5 C4 -167.37(17) . . . . ?
C3 C4 C5 N1 -0.9(3) . . . . ?
C14 C15 C12 C13 1.1(3) . . . . ?
C16 C15 C12 C13 179.37(18) . . . . ?
C14 C15 C12 C11 -179.25(17) . . . . ?
C16 C15 C12 C11 -1.0(3) . . . . ?
C9 C10 C6 C7 2.4(3) . . . . ?
C9 C10 C6 N3 -177.7(2) . . . . ?
N2 N3 C6 C10 0.1(3) . . . . ?
N2 N3 C6 C7 -179.89(18) . . . . ?
C14 N5 C20 C13 0.5(3) . . . . ?
C14 N5 C20 C20 179.88(19) . . . 2_666 ?
Co1 O1 C11 O2 -3.9(3) . . . . ?
Co1 O1 C11 C12 175.39(12) . . . . ?
C13 C12 C11 O2 117.0(2) . . . . ?
C15 C12 C11 O2 -62.6(3) . . . . ?
C13 C12 C11 O1 -62.4(2) . . . . ?
C15 C12 C11 O1 118.0(2) . . . . ?
C15 C12 C13 C20 -0.1(3) . . . . ?
C11 C12 C13 C20 -179.69(17) . . . . ?
N5 C20 C13 C12 -0.8(3) . . . . ?
C20 C20 C13 C12 179.8(2) 2_666 . . . ?
C9 N4 C8 C7 1.3(3) . . . . ?
C5 C4 C3 C2 -2.1(3) . . . . ?
C5 C4 C3 N2 176.79(19) . . . . ?
C1 C2 C3 C4 2.7(3) . . . . ?
C1 C2 C3 N2 -176.05(19) . . . . ?
N3 N2 C3 C4 -169.53(19) . . . . ?
N3 N2 C3 C2 9.2(3) . . . . ?
C10 C6 C7 C8 -1.9(3) . . . . ?
N3 C6 C7 C8 178.16(17) . . . . ?
N4 C8 C7 C6 0.0(3) . . . . ?
