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#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234879.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_7234879
loop_
_publ_author_name
'Soumyabrata Roy'
'Oinam Bijeta Chanu'
'Sumanta Sarkar'
'Sebastian C. Peter'
_publ_section_title
;
 Selective colorimetric detection of Cu2+ by lanthanide based hybrid
 complexes associated with a single crystal growth mediated transformation
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6256
_journal_page_last               6269
_journal_paper_doi               10.1039/C6TC00785F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C28 H24 Cu2 N4 O20, 4(H2 O)'
_chemical_formula_sum            'C28 H32 Cu2 N4 O24'
_chemical_formula_weight         935.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 101.285(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3672(15)
_cell_length_b                   7.1242(6)
_cell_length_c                   14.5591(13)
_cell_measurement_reflns_used    3011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.9
_cell_volume                     1766.5(3)
_computing_cell_refinement       'APEX2 (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'DIAMOND ( Brandenburg, K., 1999), Mercury (Macrae, C. F., 2006)'
_computing_publication_material
'PLATON (Spek, A. L., 2009), WinGX (Farrugia, L. J., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT ( Sheldrick, G. M., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3011
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.853
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.574358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS-Bruker 2012/1'
_exptl_crystal_colour            'Light Blue'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       'Needle shaped'
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.511
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0039(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0623
_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)+(0.0729P)²+15.6912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2200
_reflns_number_total             3011
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-6256.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234879
_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.
;
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.950
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.1578(6) 0.6916(17) 0.3501(9) 0.020(2) Uani 1 1 d . U . . .
C2 C 0.1011(6) 0.6497(15) 0.2755(8) 0.0162(19) Uani 1 1 d . U . . .
H2 H 0.0477 0.6814 0.2740 0.019 Uiso 1 1 calc R U . . .
C3 C 0.1243(6) 0.5575(17) 0.2006(9) 0.019(2) Uani 1 1 d . U . . .
H3 H 0.0861 0.5248 0.1469 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2030(7) 0.5131(15) 0.2040(8) 0.015(2) Uani 1 1 d . U . . .
H4 H 0.2182 0.4496 0.1530 0.018 Uiso 1 1 calc R U . . .
C5 C 0.2586(6) 0.5617(15) 0.2817(9) 0.0126(19) Uani 1 1 d . U . . .
C6 C 0.2365(6) 0.6521(16) 0.3577(9) 0.017(2) Uani 1 1 d . U . . .
H6 H 0.2739 0.6847 0.4121 0.020 Uiso 1 1 calc R U . . .
C7 C 0.3454(7) 0.5226(16) 0.2880(9) 0.012(2) Uani 1 1 d . U . . .
C8 C 0.6559(8) 0.5277(17) 0.3580(10) 0.018(2) Uani 1 1 d . U . . .
C9 C 0.7416(7) 0.5680(18) 0.3913(9) 0.020(2) Uani 1 1 d . U . . .
C10 C 0.7672(6) 0.6538(18) 0.4759(9) 0.020(2) Uani 1 1 d . U . . .
H10 H 0.7305 0.6946 0.5122 0.023 Uiso 1 1 calc R U . . .
C11 C 0.8471(6) 0.6810(16) 0.5083(9) 0.018(2) Uani 1 1 d . U . . .
C12 C 0.9023(7) 0.6293(18) 0.4517(9) 0.028(3) Uani 1 1 d . U . . .
H12 H 0.9570 0.6480 0.4736 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8750(6) 0.5524(17) 0.3651(9) 0.023(3) Uani 1 1 d . U . . .
H13 H 0.9107 0.5207 0.3258 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7950(7) 0.5209(18) 0.3350(11) 0.021(3) Uani 1 1 d . U . . .
H14 H 0.7765 0.4664 0.2752 0.025 Uiso 1 1 calc R U . . .
N1 N 0.1349(5) 0.7874(15) 0.4322(8) 0.027(2) Uani 1 1 d . U . . .
N2 N 0.8749(5) 0.7635(17) 0.5985(8) 0.031(2) Uani 1 1 d . U . . .
O1 O 0.0644(4) 0.8238(12) 0.4259(7) 0.037(2) Uani 1 1 d . U . . .
O2 O 0.1856(4) 0.8274(15) 0.4997(6) 0.035(2) Uani 1 1 d . U . . .
O3 O 0.3682(6) 0.4425(12) 0.2211(7) 0.019(2) Uani 1 1 d . U . . .
O4 O 0.3896(4) 0.5705(12) 0.3640(8) 0.0171(18) Uani 1 1 d . U . . .
O5 O 0.6124(5) 0.5740(11) 0.4152(8) 0.0155(17) Uani 1 1 d . U . . .
O6 O 0.6335(5) 0.4540(13) 0.2794(7) 0.0167(19) Uani 1 1 d . U . . .
O7 O 0.8271(5) 0.8407(14) 0.6389(6) 0.036(2) Uani 1 1 d . U . . .
O8 O 0.9460(4) 0.7532(13) 0.6326(7) 0.036(2) Uani 1 1 d . U . . .
O10 O 0.5030(6) 0.3207(7) 0.4532(4) 0.0181(12) Uani 1 1 d D U . . .
O11 O 0.5004(6) 0.7749(9) 0.3018(5) 0.0326(16) Uani 1 1 d D U . . .
Cu1 Cu 0.50091(10) 0.56352(12) 0.38512(6) 0.0137(3) Uani 1 1 d . U . . .
H10A H 0.456(2) 0.289(10) 0.428(6) 0.016 Uiso 1 1 d D U . . .
H10B H 0.526(2) 0.225(7) 0.479(4) 0.016 Uiso 1 1 d D U . . .
H11A H 0.537(4) 0.851(10) 0.296(5) 0.016 Uiso 1 1 d D U . . .
H11B H 0.478(4) 0.737(13) 0.248(3) 0.016 Uiso 1 1 d D U . . .
O12 O 0.3760(7) 0.1210(14) 0.3958(7) 0.038(3) Uani 1 1 d D . . . .
H12A H 0.373(7) 0.044(13) 0.439(5) 0.046 Uiso 1 1 d D U . . .
H12B H 0.358(7) 0.070(15) 0.343(3) 0.046 Uiso 1 1 d D U . . .
O13 O 0.6387(7) 0.1099(15) 0.4517(7) 0.036(3) Uani 1 1 d D . . . .
H13A H 0.684(3) 0.159(16) 0.465(7) 0.044 Uiso 1 1 d D U . . .
H13B H 0.630(6) 0.072(17) 0.395(3) 0.044 Uiso 1 1 d D 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'
Cu Cu 0.3201 1.2651 '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
C2 C1 C6 125.2(13) . .
C2 C1 N1 118.5(10) . .
C6 C1 N1 116.3(10) . .
C1 C2 C3 117.1(10) . .
C1 C2 H2 121.5 . .
C3 C2 H2 121.5 . .
C4 C3 C2 120.6(11) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C5 C4 C3 119.8(11) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 120.5(10) . .
C4 C5 C7 122.1(11) . .
C6 C5 C7 117.4(10) . .
C1 C6 C5 116.9(11) . .
C1 C6 H6 121.6 . .
C5 C6 H6 121.6 . .
O3 C7 O4 124.9(12) . .
O3 C7 C5 119.7(11) . .
O4 C7 C5 115.4(11) . .
O6 C8 O5 126.2(13) . .
O6 C8 C9 119.1(12) . .
O5 C8 C9 114.7(12) . .
C10 C9 C14 120.0(11) . .
C10 C9 C8 120.2(11) . .
C14 C9 C8 119.8(12) . .
C9 C10 C11 119.7(11) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C10 C11 C12 120.4(12) . .
C10 C11 N2 120.2(11) . .
C12 C11 N2 119.4(10) . .
C13 C12 C11 118.9(10) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C12 C13 C14 119.9(12) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C13 C14 C9 121.0(13) . .
C13 C14 H14 119.5 . .
C9 C14 H14 119.5 . .
O2 N1 O1 124.0(11) . .
O2 N1 C1 119.2(9) . .
O1 N1 C1 116.7(9) . .
O7 N2 O8 123.0(11) . .
O7 N2 C11 118.8(9) . .
O8 N2 C11 118.2(10) . .
C7 O4 Cu1 124.0(9) . .
C8 O5 Cu1 123.2(9) . .
Cu1 O10 H10A 95(4) . .
Cu1 O10 H10B 153(3) . .
H10A O10 H10B 108(3) . .
Cu1 O11 H11A 130(6) . .
Cu1 O11 H11B 106(6) . .
H11A O11 H11B 109(3) . .
O4 Cu1 O5 174.6(2) . .
O4 Cu1 O11 89.9(4) . .
O5 Cu1 O11 89.6(4) . .
O4 Cu1 O10 91.3(4) . .
O5 Cu1 O10 90.1(4) . .
O11 Cu1 O10 170.8(3) . .
H12A O12 H12B 109(4) . .
H13A O13 H13B 109(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.348(15) .
C1 C6 1.378(15) .
C1 N1 1.497(16) .
C2 C3 1.399(17) .
C2 H2 0.9500 .
C3 C4 1.393(17) .
C3 H3 0.9500 .
C4 C5 1.380(16) .
C4 H4 0.9500 .
C5 C6 1.399(16) .
C5 C7 1.518(16) .
C6 H6 0.9500 .
C7 O3 1.258(15) .
C7 O4 1.264(16) .
C8 O6 1.250(15) .
C8 O5 1.272(17) .
C8 C9 1.501(17) .
C9 C10 1.369(17) .
C9 C14 1.393(18) .
C10 C11 1.389(15) .
C10 H10 0.9500 .
C11 C12 1.429(16) .
C11 N2 1.433(17) .
C12 C13 1.370(18) .
C12 H12 0.9500 .
C13 C14 1.391(16) .
C13 H13 0.9500 .
C14 H14 0.9500 .
N1 O2 1.219(12) .
N1 O1 1.237(11) .
N2 O7 1.237(13) .
N2 O8 1.240(11) .
O4 Cu1 1.898(8) .
O5 Cu1 1.901(8) .
O10 Cu1 1.991(5) .
O10 H10A 0.86(2) .
O10 H10B 0.84(2) .
O11 Cu1 1.933(6) .
O11 H11A 0.86(2) .
O11 H11B 0.85(2) .
O12 H12A 0.85(2) .
O12 H12B 0.85(2) .
O13 H13A 0.85(2) .
O13 H13B 0.85(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O8 0.95 2.48 3.142(12) 126.7 4_475
C12 H12 O1 0.95 2.46 3.225(14) 137.7 1_655
O10 H10A O12 0.86(2) 1.82(4) 2.620(15) 154(6) .
O10 H10B O13 0.84(2) 2.23(2) 2.798(15) 125(3) .
O11 H11A O3 0.86(2) 1.83(4) 2.653(13) 161(9) 2_655
O11 H11B O6 0.85(2) 2.45(9) 2.713(13) 99(7) 2_655
O12 H12A O13 0.85(2) 1.97(2) 2.815(9) 173(12) 3_656
O12 H12B O6 0.85(2) 2.00(6) 2.789(14) 154(13) 2_645
O13 H13A O2 0.85(2) 2.22(5) 3.028(13) 159(12) 3_666
O13 H13B O3 0.85(2) 1.93(4) 2.766(14) 166(13) 2_645
C2 H2 O8 0.95 2.48 3.142(12) 126.7 4_475
C12 H12 O1 0.95 2.46 3.225(14) 137.7 1_655
O10 H10A O12 0.86(2) 1.82(4) 2.620(15) 154(6) .
O10 H10B O13 0.84(2) 2.23(2) 2.798(15) 125(3) .
O11 H11A O3 0.86(2) 1.83(4) 2.653(13) 161(9) 2_655
O11 H11B O6 0.85(2) 2.45(9) 2.713(13) 99(7) 2_655
O12 H12A O13 0.85(2) 1.97(2) 2.815(9) 173(12) 3_656
O12 H12B O6 0.85(2) 2.00(6) 2.789(14) 154(13) 2_645
O13 H13A O2 0.85(2) 2.22(5) 3.028(13) 159(12) 3_666
O13 H13B O3 0.85(2) 1.93(4) 2.766(14) 166(13) 2_645
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
C6 C1 C2 C3 0.5(18) . . . .
N1 C1 C2 C3 -179.0(10) . . . .
C1 C2 C3 C4 -0.4(17) . . . .
C2 C3 C4 C5 -0.5(17) . . . .
C3 C4 C5 C6 1.2(16) . . . .
C3 C4 C5 C7 -178.0(10) . . . .
C2 C1 C6 C5 0.2(19) . . . .
N1 C1 C6 C5 179.7(10) . . . .
C4 C5 C6 C1 -1.0(17) . . . .
C7 C5 C6 C1 178.2(10) . . . .
C4 C5 C7 O3 -0.4(16) . . . .
C6 C5 C7 O3 -179.6(11) . . . .
C4 C5 C7 O4 -178.4(10) . . . .
C6 C5 C7 O4 2.4(15) . . . .
O6 C8 C9 C10 178.0(12) . . . .
O5 C8 C9 C10 -2.0(18) . . . .
O6 C8 C9 C14 -0.8(19) . . . .
O5 C8 C9 C14 179.1(12) . . . .
C14 C9 C10 C11 -5(2) . . . .
C8 C9 C10 C11 176.4(11) . . . .
C9 C10 C11 C12 3.5(19) . . . .
C9 C10 C11 N2 -177.4(11) . . . .
C10 C11 C12 C13 -0.1(19) . . . .
N2 C11 C12 C13 -179.3(11) . . . .
C11 C12 C13 C14 -1.9(19) . . . .
C12 C13 C14 C9 0.6(19) . . . .
C10 C9 C14 C13 3(2) . . . .
C8 C9 C14 C13 -178.4(12) . . . .
C2 C1 N1 O2 -179.4(11) . . . .
C6 C1 N1 O2 1.0(17) . . . .
C2 C1 N1 O1 -0.6(16) . . . .
C6 C1 N1 O1 179.8(11) . . . .
C10 C11 N2 O7 -13.1(19) . . . .
C12 C11 N2 O7 166.0(12) . . . .
C10 C11 N2 O8 166.5(11) . . . .
C12 C11 N2 O8 -14.3(17) . . . .
O3 C7 O4 Cu1 9.4(17) . . . .
C5 C7 O4 Cu1 -172.7(7) . . . .
O6 C8 O5 Cu1 -7.0(19) . . . .
C9 C8 O5 Cu1 173.0(7) . . . .
C7 O4 Cu1 O11 71.3(10) . . . .
C7 O4 Cu1 O10 -99.6(9) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339101
