#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/07/7020738.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_7020738
loop_
_publ_author_name
'Jiao, Chengli'
'Li, Fen'
'Zhang, Jian'
'Li, Zhangpeng'
'Wang, Shuang'
'Wang, Zhonggang'
'Yu, Hao'
'Li, Zhibao'
'Liu, Shuang'
'Wang, Ziqiang'
'Jiang, Xia'
'Sun, Lixian'
'Xu, Fen'
_publ_section_title
;
 Syntheses, structures and chemical sensing properties of three complexes
 with mixed ligands of carboxylate and bipyridine.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1346
_journal_page_last               1351
_journal_paper_doi               10.1039/c2dt31867a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C28 H24 Cu2 N4 O10'
_chemical_formula_weight         703.59
_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                 94.825(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.731(5)
_cell_length_b                   13.576(7)
_cell_length_c                   10.412(6)
_cell_measurement_reflns_used    2220
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.47
_cell_volume                     1370.6(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6370
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0313
_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)+(0.0353P)²+0.7247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                1841
_reflns_number_total             2398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31867a.txt
_cod_data_source_block           jiao
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1370.7(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7020738
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 0.39471(4) 0.53157(3) 0.11863(3) 0.03027(14) Uani 1 1 d .
C1 C 0.2944(4) 0.6726(2) -0.0893(3) 0.0414(8) Uani 1 1 d .
H1A H 0.3839 0.6712 -0.1143 0.050 Uiso 1 1 calc R
C2 C 0.1991(4) 0.7337(3) -0.1533(4) 0.0564(10) Uani 1 1 d .
H2A H 0.2239 0.7735 -0.2202 0.068 Uiso 1 1 calc R
C3 C 0.0673(4) 0.7350(3) -0.1169(4) 0.0560(10) Uani 1 1 d .
H3A H 0.0017 0.7760 -0.1592 0.067 Uiso 1 1 calc R
C4 C 0.0320(3) 0.6761(2) -0.0185(3) 0.0426(8) Uani 1 1 d .
H4A H -0.0574 0.6765 0.0067 0.051 Uiso 1 1 calc R
C5 C 0.1313(3) 0.6161(2) 0.0429(3) 0.0300(7) Uani 1 1 d .
C6 C 0.1071(3) 0.5501(2) 0.1517(3) 0.0310(7) Uani 1 1 d .
C7 C -0.0200(3) 0.5383(2) 0.2010(3) 0.0413(8) Uani 1 1 d .
H7A H -0.0974 0.5711 0.1640 0.050 Uiso 1 1 calc R
C8 C -0.0299(4) 0.4771(3) 0.3057(3) 0.0496(9) Uani 1 1 d .
H8A H -0.1137 0.4688 0.3412 0.060 Uiso 1 1 calc R
C9 C 0.0856(4) 0.4287(3) 0.3565(3) 0.0501(10) Uani 1 1 d .
H9A H 0.0810 0.3870 0.4269 0.060 Uiso 1 1 calc R
C10 C 0.2086(4) 0.4422(2) 0.3027(3) 0.0422(8) Uani 1 1 d .
H10A H 0.2865 0.4092 0.3380 0.051 Uiso 1 1 calc R
C11 C 0.6225(3) 0.6629(2) 0.0795(3) 0.0332(7) Uani 1 1 d .
C12 C 0.5636(4) 0.7171(2) 0.1901(3) 0.0464(9) Uani 1 1 d .
H12A H 0.6396 0.7432 0.2464 0.056 Uiso 1 1 calc R
H12B H 0.5101 0.7727 0.1552 0.056 Uiso 1 1 calc R
C13 C 0.5521(4) 0.6057(3) 0.3653(3) 0.0604(11) Uani 1 1 d .
H13A H 0.5010 0.6097 0.4411 0.072 Uiso 1 1 calc R
H13B H 0.6405 0.6375 0.3862 0.072 Uiso 1 1 calc R
C14 C 0.5782(4) 0.4979(3) 0.3380(3) 0.0426(8) Uani 1 1 d .
N1 N 0.2619(2) 0.61505(18) 0.0080(2) 0.0312(6) Uani 1 1 d .
N2 N 0.2199(3) 0.50137(17) 0.2013(2) 0.0299(6) Uani 1 1 d .
O1 O 0.5621(2) 0.58302(15) 0.04177(19) 0.0342(5) Uani 1 1 d .
O2 O 0.7206(2) 0.70006(18) 0.0322(2) 0.0548(7) Uani 1 1 d .
O3 O 0.4794(2) 0.65979(16) 0.2648(2) 0.0437(6) Uani 1 1 d .
O4 O 0.5067(2) 0.45711(15) 0.2453(2) 0.0396(5) Uani 1 1 d .
O5 O 0.6624(3) 0.4545(2) 0.4121(2) 0.0685(8) 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'
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
O4 Cu1 O1 91.41(10) . .
O4 Cu1 N1 171.59(9) . .
O1 Cu1 N1 94.58(10) . .
O4 Cu1 N2 92.86(10) . .
O1 Cu1 N2 171.29(9) . .
N1 Cu1 N2 80.44(10) . .
O4 Cu1 O1 90.84(9) . 3_665
O1 Cu1 O1 75.28(9) . 3_665
N1 Cu1 O1 96.39(9) . 3_665
N2 Cu1 O1 112.22(9) . 3_665
O4 Cu1 O3 78.63(9) . .
O1 Cu1 O3 75.75(8) . .
N1 Cu1 O3 97.11(10) . .
N2 Cu1 O3 97.66(9) . .
O1 Cu1 O3 148.84(7) 3_665 .
N1 C1 C2 121.8(3) . .
C3 C2 C1 119.0(3) . .
C4 C3 C2 120.0(3) . .
C3 C4 C5 118.9(3) . .
N1 C5 C4 121.4(3) . .
N1 C5 C6 114.4(3) . .
C4 C5 C6 124.2(3) . .
N2 C6 C7 121.6(3) . .
N2 C6 C5 114.5(3) . .
C7 C6 C5 123.9(3) . .
C8 C7 C6 119.1(3) . .
C9 C8 C7 118.9(3) . .
C8 C9 C10 119.6(3) . .
N2 C10 C9 122.2(3) . .
O2 C11 O1 125.6(3) . .
O2 C11 C12 117.6(3) . .
O1 C11 C12 116.8(3) . .
O3 C12 C11 115.1(3) . .
O3 C13 C14 116.3(3) . .
O5 C14 O4 124.3(4) . .
O5 C14 C13 117.3(3) . .
O4 C14 C13 118.3(3) . .
C1 N1 C5 119.0(3) . .
C1 N1 Cu1 125.6(2) . .
C5 N1 Cu1 115.27(19) . .
C10 N2 C6 118.7(3) . .
C10 N2 Cu1 126.0(2) . .
C6 N2 Cu1 115.22(19) . .
C11 O1 Cu1 122.83(19) . .
C11 O1 Cu1 132.45(18) . 3_665
Cu1 O1 Cu1 104.72(9) . 3_665
C12 O3 C13 114.5(3) . .
C12 O3 Cu1 103.55(17) . .
C13 O3 Cu1 102.39(19) . .
C14 O4 Cu1 122.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.926(2) .
Cu1 O1 2.000(2) .
Cu1 N1 2.007(2) .
Cu1 N2 2.013(3) .
Cu1 O1 2.346(2) 3_665
Cu1 O3 2.411(2) .
C1 N1 1.339(4) .
C1 C2 1.374(5) .
C2 C3 1.368(5) .
C3 C4 1.366(5) .
C4 C5 1.379(4) .
C5 N1 1.351(4) .
C5 C6 1.479(4) .
C6 N2 1.347(4) .
C6 C7 1.388(4) .
C7 C8 1.381(5) .
C8 C9 1.369(5) .
C9 C10 1.375(4) .
C10 N2 1.338(4) .
C11 O2 1.219(3) .
C11 O1 1.279(4) .
C11 C12 1.520(4) .
C12 O3 1.410(4) .
C13 O3 1.419(4) .
C13 C14 1.515(5) .
C14 O5 1.227(4) .
C14 O4 1.269(4) .
O1 Cu1 2.346(2) 3_665
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159118
