#------------------------------------------------------------------------------
#$Date: 2024-10-02 00:54:52 +0200 (Wed 02 de Oct de 2024) $
#$Revision: 294975 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717131.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_7717131
loop_
_publ_author_name
'Maiti, Anupam'
'Kumar, Rakesh'
'Mahato, Bidyadhar'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Excited-state intramolecular proton transfer (ESIPT) active interwoven
 polycatenated coordination polymer for selective detection of Al3+ and
 Ag+ ions along with water detection in less polar solvents
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D4DT02285H
_journal_year                    2024
_chemical_formula_sum            'C20 H16 Cd N4 O11'
_chemical_formula_weight         600.77
_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
;
2024-04-23 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                103.1430(10)
_cell_angle_beta                 95.8910(10)
_cell_angle_gamma                103.4270(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8854(3)
_cell_length_b                   11.7229(3)
_cell_length_c                   13.7032(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     1333.65(7)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0398
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46437
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.625
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.850
_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            Yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0324P)²+1.2895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5791
_reflns_number_total             6149
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02285h2.cif
_cod_data_source_block           DG1
_cod_database_code               7717131
_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
C1 C 0.3097(4) 0.5217(3) 0.5939(2) 0.0445(8) Uani 1 1 d . . . . .
H1 H 0.328256 0.507528 0.657578 0.053 Uiso 1 1 calc R U . . .
C2 C 0.3670(4) 0.6415(3) 0.4864(2) 0.0493(9) Uani 1 1 d . . . . .
H2 H 0.424154 0.712558 0.474254 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2563(4) 0.5584(3) 0.4076(2) 0.0502(9) Uani 1 1 d . . . . .
H3 H 0.242690 0.572975 0.343755 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1679(3) 0.4550(2) 0.4252(2) 0.0313(6) Uani 1 1 d . . . . .
C5 C 0.0387(3) 0.3638(2) 0.3485(2) 0.0320(6) Uani 1 1 d . . . . .
C6 C -0.0026(4) 0.2297(3) 0.0915(2) 0.0417(7) Uani 1 1 d . . . . .
H6 H 0.091388 0.274899 0.079690 0.050 Uiso 1 1 calc R U . . .
C7 C -0.1056(4) 0.1313(3) 0.0087(2) 0.0401(7) Uani 1 1 d . . . . .
C8 C -0.2428(4) 0.0576(3) 0.0220(3) 0.0542(10) Uani 1 1 d . . . . .
H8 H -0.275657 0.069680 0.084916 0.065 Uiso 1 1 calc R U . . .
C9 C -0.3314(4) -0.0350(3) -0.0598(3) 0.0521(9) Uani 1 1 d . . . . .
H9 H -0.423892 -0.083954 -0.049677 0.063 Uiso 1 1 calc R U . . .
C10 C -0.1560(5) 0.0109(4) -0.1630(3) 0.0658(12) Uani 1 1 d . . . . .
H10 H -0.123045 -0.005927 -0.225745 0.079 Uiso 1 1 calc R U . . .
C11 C -0.0610(5) 0.1067(4) -0.0854(3) 0.0644(12) Uani 1 1 d . . . . .
H11 H 0.031841 0.153696 -0.097101 0.077 Uiso 1 1 calc R U . . .
C12 C 0.1962(4) 0.4364(3) 0.5208(2) 0.0431(7) Uani 1 1 d . . . . .
H12 H 0.138987 0.366886 0.535397 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5212(3) 0.6361(3) 0.8481(2) 0.0331(6) Uani 1 1 d . . . . .
C14 C 0.5083(3) 0.5651(3) 0.9264(2) 0.0330(6) Uani 1 1 d . . . . .
C15 C 0.7422(3) 0.8836(3) 0.5859(2) 0.0321(6) Uani 1 1 d . . . . .
C16 C 0.8741(3) 0.9436(3) 0.5402(2) 0.0307(6) Uani 1 1 d . . . . .
C17 C 1.0201(3) 0.9239(3) 0.5603(3) 0.0425(8) Uani 1 1 d . . . . .
H17 H 1.034475 0.872883 0.601358 0.051 Uiso 1 1 calc R U . . .
C18 C 1.1456(3) 0.9793(3) 0.5200(3) 0.0411(7) Uani 1 1 d . . . . .
C19 C 0.3886(4) 0.5634(3) 0.9851(3) 0.0442(8) Uani 1 1 d . . . . .
C20 C 0.6176(4) 0.5015(3) 0.9421(3) 0.0435(8) Uani 1 1 d . . . . .
H20 H 0.697005 0.502317 0.902847 0.052 Uiso 1 1 calc R U . . .
N1 N 0.3945(3) 0.6237(2) 0.57832(18) 0.0344(5) Uani 1 1 d . . . . .
N2 N 0.0657(3) 0.3444(2) 0.25130(18) 0.0353(5) Uani 1 1 d . . . . .
H2A H 0.147150 0.387841 0.235565 0.042 Uiso 1 1 calc R U . . .
N3 N -0.0412(3) 0.2532(2) 0.17879(19) 0.0372(6) Uani 1 1 d . . . . .
N4 N -0.2918(3) -0.0579(2) -0.15183(19) 0.0407(6) Uani 1 1 d . . . . .
O1 O 0.6271(3) 0.6361(2) 0.79514(16) 0.0418(5) Uani 1 1 d . . . . .
O2 O 0.4216(3) 0.6960(2) 0.83745(17) 0.0421(5) Uani 1 1 d . . . . .
O1W O 0.3498(2) 0.87628(19) 0.71839(17) 0.0387(5) Uani 1 1 d . . . . .
H1WA H 0.261767 0.823082 0.707362 0.058 Uiso 1 1 d R U . . .
H1WB H 0.345071 0.909393 0.669086 0.058 Uiso 1 1 d R U . . .
O3 O 0.7634(2) 0.80795(19) 0.63421(16) 0.0370(5) Uani 1 1 d . . . . .
O2W O 0.959(3) 0.4174(18) 0.8886(16) 0.556(13) Uiso 1 1 d G . . . .
O4 O 0.6146(2) 0.9131(2) 0.5776(2) 0.0475(6) Uani 1 1 d . . . . .
O3W O -0.625(6) -0.203(4) 0.252(4) 1.01(3) Uiso 1 1 d G . . . .
O5 O 1.2874(3) 0.9554(3) 0.5418(3) 0.0787(11) Uani 1 1 d . . . . .
H5 H 1.350285 0.988526 0.510447 0.118 Uiso 1 1 calc R U . . .
O4W O 1.216(6) 1.248(4) 0.749(4) 1.03(3) Uiso 1 1 d G . . . .
O6 O 0.2756(4) 0.6229(3) 0.9731(3) 0.0789(15) Uani 0.999(10) 1 d . . . . .
H6A H 0.300166 0.668163 0.936398 0.118 Uiso 1 1 calc R U . . .
O7 O -0.0808(2) 0.3126(2) 0.37357(17) 0.0429(5) Uani 1 1 d . . . . .
Cd1 Cd 0.54987(2) 0.78166(2) 0.71227(2) 0.02420(7) Uani 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'
Cd Cd -0.8075 1.2024 '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 C1 C12 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C12 C1 H1 118.3 . . ?
N1 C2 C3 123.0(3) . . ?
N1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C12 117.9(3) . . ?
C3 C4 C5 123.8(3) . . ?
C12 C4 C5 118.3(3) . . ?
O7 C5 N2 123.8(3) . . ?
O7 C5 C4 121.2(3) . . ?
N2 C5 C4 115.0(2) . . ?
N3 C6 C7 120.2(3) . . ?
N3 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C11 117.7(3) . . ?
C8 C7 C6 122.9(3) . . ?
C11 C7 C6 119.3(3) . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N4 C9 C8 123.8(3) . . ?
N4 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
N4 C10 C11 123.2(3) . . ?
N4 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C7 C11 C10 119.4(3) . . ?
C7 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C1 C12 C4 119.3(3) . . ?
C1 C12 H12 120.4 . . ?
C4 C12 H12 120.4 . . ?
O1 C13 O2 121.1(3) . . ?
O1 C13 C14 120.7(3) . . ?
O2 C13 C14 118.2(3) . . ?
C20 C14 C19 119.3(3) . . ?
C20 C14 C13 119.7(3) . . ?
C19 C14 C13 121.0(3) . . ?
O3 C15 O4 122.0(3) . . ?
O3 C15 C16 118.9(3) . . ?
O4 C15 C16 119.1(3) . . ?
C17 C16 C18 119.1(3) . 2_776 ?
C17 C16 C15 119.3(3) . . ?
C18 C16 C15 121.5(3) 2_776 . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
O5 C18 C16 121.7(3) . 2_776 ?
O5 C18 C17 118.2(3) . . ?
C16 C18 C17 120.0(3) 2_776 . ?
O6 C19 C20 118.2(3) . 2_667 ?
O6 C19 C14 122.6(3) . . ?
C20 C19 C14 119.2(3) 2_667 . ?
C14 C20 C19 121.5(3) . 2_667 ?
C14 C20 H20 119.3 . . ?
C19 C20 H20 119.3 2_667 . ?
C2 N1 C1 117.2(3) . . ?
C2 N1 Cd1 120.1(2) . . ?
C1 N1 Cd1 121.7(2) . . ?
C5 N2 N3 117.8(2) . . ?
C5 N2 H2A 121.1 . . ?
N3 N2 H2A 121.1 . . ?
C6 N3 N2 115.4(3) . . ?
C9 N4 C10 116.7(3) . . ?
C9 N4 Cd1 121.7(2) . 1_444 ?
C10 N4 Cd1 121.6(2) . 1_444 ?
C13 O1 Cd1 92.72(18) . . ?
C13 O2 Cd1 92.56(17) . . ?
Cd1 O1W H1WA 109.6 . . ?
Cd1 O1W H1WB 109.6 . . ?
H1WA O1W H1WB 104.3 . . ?
C15 O3 Cd1 102.52(18) . . ?
C18 O5 H5 109.5 . . ?
C19 O6 H6A 109.5 . . ?
O3 Cd1 O1W 131.10(8) . . ?
O3 Cd1 N1 94.65(8) . . ?
O1W Cd1 N1 89.87(8) . . ?
O3 Cd1 N4 85.23(9) . 1_666 ?
O1W Cd1 N4 90.23(9) . 1_666 ?
N1 Cd1 N4 179.88(10) . 1_666 ?
O3 Cd1 O2 146.79(8) . . ?
O1W Cd1 O2 81.32(8) . . ?
N1 Cd1 O2 91.98(8) . . ?
N4 Cd1 O2 88.11(9) 1_666 . ?
O3 Cd1 O1 93.91(7) . . ?
O1W Cd1 O1 134.77(7) . . ?
N1 Cd1 O1 90.67(9) . . ?
N4 Cd1 O1 89.31(9) 1_666 . ?
O2 Cd1 O1 53.46(7) . . ?
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
C1 N1 1.331(4) . ?
C1 C12 1.375(4) . ?
C1 H1 0.9300 . ?
C2 N1 1.330(4) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9300 . ?
C4 C12 1.383(4) . ?
C4 C5 1.496(4) . ?
C5 O7 1.216(4) . ?
C5 N2 1.355(4) . ?
C6 N3 1.267(4) . ?
C6 C7 1.468(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(5) . ?
C7 C11 1.376(5) . ?
C8 C9 1.386(4) . ?
C8 H8 0.9300 . ?
C9 N4 1.329(4) . ?
C9 H9 0.9300 . ?
C10 N4 1.331(4) . ?
C10 C11 1.392(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O1 1.247(4) . ?
C13 O2 1.267(4) . ?
C13 C14 1.498(4) . ?
C14 C20 1.383(4) . ?
C14 C19 1.396(4) . ?
C15 O3 1.256(4) . ?
C15 O4 1.262(4) . ?
C15 C16 1.493(4) . ?
C16 C17 1.381(4) . ?
C16 C18 1.382(4) 2_776 ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C18 O5 1.371(4) . ?
C19 O6 1.365(4) . ?
C19 C20 1.384(4) 2_667 ?
C20 H20 0.9300 . ?
N1 Cd1 2.335(2) . ?
N2 N3 1.373(3) . ?
N2 H2A 0.8600 . ?
N4 Cd1 2.372(2) 1_444 ?
O1 Cd1 2.437(2) . ?
O2 Cd1 2.429(2) . ?
O1W Cd1 2.303(2) . ?
O1W H1WA 0.8544 . ?
O1W H1WB 0.8543 . ?
O3 Cd1 2.266(2) . ?
O5 H5 0.8200 . ?
O6 H6A 0.8200 . ?
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
N1 C2 C3 C4 1.9(6) . . . . ?
C2 C3 C4 C12 -1.8(5) . . . . ?
C2 C3 C4 C5 175.8(3) . . . . ?
C3 C4 C5 O7 -142.5(4) . . . . ?
C12 C4 C5 O7 35.1(4) . . . . ?
C3 C4 C5 N2 37.2(4) . . . . ?
C12 C4 C5 N2 -145.3(3) . . . . ?
N3 C6 C7 C8 -2.9(5) . . . . ?
N3 C6 C7 C11 -179.5(4) . . . . ?
C11 C7 C8 C9 -1.8(6) . . . . ?
C6 C7 C8 C9 -178.5(4) . . . . ?
C7 C8 C9 N4 0.1(7) . . . . ?
C8 C7 C11 C10 1.0(7) . . . . ?
C6 C7 C11 C10 177.9(4) . . . . ?
N4 C10 C11 C7 1.6(8) . . . . ?
N1 C1 C12 C4 0.7(6) . . . . ?
C3 C4 C12 C1 0.5(5) . . . . ?
C5 C4 C12 C1 -177.2(3) . . . . ?
O1 C13 C14 C20 1.8(5) . . . . ?
O2 C13 C14 C20 -178.2(3) . . . . ?
O1 C13 C14 C19 -179.1(3) . . . . ?
O2 C13 C14 C19 0.9(5) . . . . ?
O3 C15 C16 C17 -6.4(4) . . . . ?
O4 C15 C16 C17 171.5(3) . . . . ?
O3 C15 C16 C18 175.2(3) . . . 2_776 ?
O4 C15 C16 C18 -7.0(5) . . . 2_776 ?
C18 C16 C17 C18 -0.7(6) 2_776 . . . ?
C15 C16 C17 C18 -179.2(3) . . . . ?
C16 C17 C18 O5 -179.3(4) . . . . ?
C16 C17 C18 C16 0.7(6) . . . 2_776 ?
C20 C14 C19 O6 -179.2(4) . . . . ?
C13 C14 C19 O6 1.7(6) . . . . ?
C20 C14 C19 C20 0.3(6) . . . 2_667 ?
C13 C14 C19 C20 -178.9(3) . . . 2_667 ?
C19 C14 C20 C19 -0.3(6) . . . 2_667 ?
C13 C14 C20 C19 178.9(3) . . . 2_667 ?
C3 C2 N1 C1 -0.7(6) . . . . ?
C3 C2 N1 Cd1 -169.5(3) . . . . ?
C12 C1 N1 C2 -0.6(5) . . . . ?
C12 C1 N1 Cd1 168.0(3) . . . . ?
O7 C5 N2 N3 -6.7(4) . . . . ?
C4 C5 N2 N3 173.6(2) . . . . ?
C7 C6 N3 N2 178.1(3) . . . . ?
C5 N2 N3 C6 -172.6(3) . . . . ?
C8 C9 N4 C10 2.4(6) . . . . ?
C8 C9 N4 Cd1 180.0(3) . . . 1_444 ?
C11 C10 N4 C9 -3.2(7) . . . . ?
C11 C10 N4 Cd1 179.2(4) . . . 1_444 ?
O2 C13 O1 Cd1 3.8(3) . . . . ?
C14 C13 O1 Cd1 -176.2(2) . . . . ?
O1 C13 O2 Cd1 -3.8(3) . . . . ?
C14 C13 O2 Cd1 176.2(2) . . . . ?
O4 C15 O3 Cd1 -9.7(3) . . . . ?
C16 C15 O3 Cd1 168.0(2) . . . . ?
