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#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/77/7017721.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_7017721
loop_
_publ_author_name
'Zhang, Zhijun'
'Li, Xi'
'Wang, Chenggang'
'Zhang, Chaocan'
'Liu, Peng'
'Fang, Tingting'
'Xiong, Yan'
'Xu, Wenjing'
_publ_section_title
;
 A novel dinuclear Schiff-base copper(II) complex modified electrode for
 ascorbic acid catalytic oxidation and determination.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1252
_journal_page_last               1258
_journal_paper_doi               10.1039/c1dt11370d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         C24H26Cu2N2O12
_chemical_formula_sum            'C24 H26 Cu2 N2 O12'
_chemical_formula_weight         661.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.985(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3741(19)
_cell_length_b                   6.9121(10)
_cell_length_c                   14.204(2)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.97
_cell_volume                     1268.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8202
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                2324
_reflns_number_total             3110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11370d.txt
_cod_data_source_block           090714cm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7017721
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.46632(3) 0.96728(6) 0.59213(2) 0.02858(14) Uani 1 1 d .
N1 N 0.33831(18) 1.0029(3) 0.62820(16) 0.0226(5) Uani 1 1 d .
O1 O 0.40770(14) 1.0502(3) 0.45750(13) 0.0242(5) Uani 1 1 d .
O2 O 0.51502(15) 0.8607(3) 0.72278(14) 0.0353(6) Uani 1 1 d .
C1 C 0.3068(2) 1.0527(4) 0.4126(2) 0.0213(6) Uani 1 1 d .
C2 C 0.2735(2) 1.0523(4) 0.3110(2) 0.0276(7) Uani 1 1 d .
H2 H 0.3225 1.0477 0.2750 0.033 Uiso 1 1 calc R
C3 C 0.1702(2) 1.0585(4) 0.2628(2) 0.0284(7) Uani 1 1 d .
H3 H 0.1510 1.0581 0.1950 0.034 Uiso 1 1 calc R
C4 C 0.0937(2) 1.0653(4) 0.3132(2) 0.0258(7) Uani 1 1 d .
C5 C 0.1253(2) 1.0632(4) 0.4138(2) 0.0244(7) Uani 1 1 d .
H5 H 0.0752 1.0667 0.4486 0.029 Uiso 1 1 calc R
C6 C 0.2296(2) 1.0559(4) 0.4657(2) 0.0227(6) Uani 1 1 d .
C7 C 0.2503(2) 1.0357(4) 0.5704(2) 0.0247(6) Uani 1 1 d .
H7 H 0.1945 1.0479 0.5977 0.030 Uiso 1 1 calc R
C8 C 0.3488(2) 0.9666(5) 0.7319(2) 0.0290(7) Uani 1 1 d .
H8A H 0.2934 0.8827 0.7396 0.035 Uiso 1 1 calc R
H8B H 0.3442 1.0876 0.7650 0.035 Uiso 1 1 calc R
C9 C 0.4524(2) 0.8718(5) 0.7762(2) 0.0279(7) Uani 1 1 d .
C10 C -0.0183(2) 1.0690(4) 0.2638(2) 0.0276(7) Uani 1 1 d .
C11 C -0.1433(2) 1.0648(5) 0.1098(2) 0.0303(7) Uani 1 1 d .
H11A H -0.1789 1.1798 0.1230 0.036 Uiso 1 1 calc R
H11B H -0.1788 0.9520 0.1259 0.036 Uiso 1 1 calc R
C12 C -0.1414(3) 1.0592(5) 0.0046(2) 0.0438(9) Uani 1 1 d .
H12A H -0.1074 1.1728 -0.0105 0.066 Uiso 1 1 calc R
H12B H -0.2110 1.0550 -0.0358 0.066 Uiso 1 1 calc R
H12C H -0.1046 0.9461 -0.0070 0.066 Uiso 1 1 calc R
O3 O 0.47161(16) 0.8125(3) 0.86109(14) 0.0367(6) Uani 1 1 d .
O4 O -0.08649(16) 1.0716(4) 0.30519(16) 0.0458(7) Uani 1 1 d .
O5 O -0.03594(15) 1.0666(3) 0.16706(15) 0.0345(6) Uani 1 1 d .
O6 O 0.4004(2) 0.6354(4) 0.52696(19) 0.0513(7) Uani 1 1 d D
H6A H 0.411(4) 0.523(3) 0.546(3) 0.077 Uiso 1 1 d D
H6B H 0.410(3) 0.635(5) 0.4725(14) 0.077 Uiso 1 1 d 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'
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
N1 Cu1 O2 84.03(9) . .
N1 Cu1 O1 93.64(9) . .
O2 Cu1 O1 173.86(9) . .
N1 Cu1 O1 173.69(9) . 3_676
O2 Cu1 O1 102.09(8) . 3_676
O1 Cu1 O1 80.42(8) . 3_676
N1 Cu1 O6 87.93(9) . .
O2 Cu1 O6 90.26(9) . .
O1 Cu1 O6 83.97(8) . .
O1 Cu1 O6 93.53(8) 3_676 .
N1 Cu1 Cu1 134.25(7) . 3_676
O2 Cu1 Cu1 141.58(6) . 3_676
O1 Cu1 Cu1 40.65(5) . 3_676
O1 Cu1 Cu1 39.77(5) 3_676 3_676
O6 Cu1 Cu1 88.43(6) . 3_676
C7 N1 C8 120.9(2) . .
C7 N1 Cu1 126.2(2) . .
C8 N1 Cu1 112.63(17) . .
C1 O1 Cu1 124.85(17) . .
C1 O1 Cu1 132.41(17) . 3_676
Cu1 O1 Cu1 99.58(8) . 3_676
C9 O2 Cu1 115.89(18) . .
O1 C1 C2 120.5(2) . .
O1 C1 C6 121.8(2) . .
C2 C1 C6 117.7(2) . .
C3 C2 C1 121.8(3) . .
C2 C3 C4 121.4(3) . .
C5 C4 C3 117.5(3) . .
C5 C4 C10 119.5(3) . .
C3 C4 C10 123.0(3) . .
C4 C5 C6 122.8(3) . .
C5 C6 C1 118.7(3) . .
C5 C6 C7 116.3(2) . .
C1 C6 C7 124.7(2) . .
N1 C7 C6 125.5(2) . .
N1 C8 C9 109.4(2) . .
O3 C9 O2 124.0(3) . .
O3 C9 C8 119.1(3) . .
O2 C9 C8 116.9(3) . .
O4 C10 O5 123.3(3) . .
O4 C10 C4 124.7(3) . .
O5 C10 C4 112.0(3) . .
O5 C11 C12 106.8(2) . .
C10 O5 C11 117.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.925(2) .
Cu1 O2 1.9459(19) .
Cu1 O1 1.9556(19) .
Cu1 O1 1.9911(18) 3_676
Cu1 O6 2.544(3) .
Cu1 Cu1 3.0141(7) 3_676
N1 C7 1.269(3) .
N1 C8 1.464(3) .
O1 C1 1.335(3) .
O1 Cu1 1.9911(18) 3_676
O2 C9 1.269(3) .
C1 C2 1.395(4) .
C1 C6 1.428(4) .
C2 C3 1.374(4) .
C3 C4 1.394(4) .
C4 C5 1.382(4) .
C4 C10 1.481(4) .
C5 C6 1.400(4) .
C6 C7 1.448(4) .
C8 C9 1.514(4) .
C9 O3 1.237(3) .
C10 O4 1.205(3) .
C10 O5 1.333(3) .
C11 O5 1.455(3) .
C11 C12 1.501(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139157570
