#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:18:31 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063492.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_7063492
loop_
_publ_author_name
'López-Gastélum, Karla-Alejandra'
'Chávez-Urías, Iván-Fernando'
'López-González, Luis E.'
'García, Juventino J.'
'Flores-Alamo, Marcos'
'Morales-Morales, David'
'Galindo, Jordi R.'
'Sugich-Miranda, Rocío'
'Medrano Valenzuela, Felipe'
'Velázquez-Contreras, Enrique F.'
'Rocha-Alonzo, Fernando'
_publ_section_title
;
 Synthesis, structural analysis, DFT study, and catalytic performance of a
 glycine-Schiff base binuclear copper(ii) complex
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18569
_journal_page_last               18579
_journal_paper_doi               10.1039/D4NJ03659J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C9 H10 Cu N2 O7'
_chemical_formula_weight         321.73
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2021-11-09T13:39:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-08-12 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                97.507(12)
_cell_angle_beta                 92.846(12)
_cell_angle_gamma                101.614(12)
_cell_formula_units_Z            2
_cell_length_a                   5.1877(7)
_cell_length_b                   9.1943(14)
_cell_length_c                   12.1179(17)
_cell_measurement_reflns_used    1360
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.1738
_cell_measurement_theta_min      3.8242
_cell_volume                     559.59(14)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material
;	
        L. J. Farrugia, WinGX and ORTEP for Windows: an update, 
	J. Appl. Cryst. 45 (2012)  849-854.   
;
_computing_structure_refinement
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_structure_solution
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0132089
_diffrn_orient_matrix_UB_12      0.0418587
_diffrn_orient_matrix_UB_13      0.0543476
_diffrn_orient_matrix_UB_21      0.0271414
_diffrn_orient_matrix_UB_22      0.0676953
_diffrn_orient_matrix_UB_23      -0.0235477
_diffrn_orient_matrix_UB_31      -0.1368636
_diffrn_orient_matrix_UB_32      0.000474
_diffrn_orient_matrix_UB_33      -0.004156
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4121
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.103
_diffrn_reflns_theta_min         3.817
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       irregular
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0327P)²+0.2984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0
_reflns_number_gt                2189
_reflns_number_total             2576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03659j2.cif
_cod_data_source_block           CCDC-snglyc
_cod_depositor_comments          'Adding full bibliography for 7063492.cif.'
_cod_original_cell_volume        559.58(14)
_cod_database_code               7063492
_shelx_estimated_absorpt_t_min   0.437
_shelx_estimated_absorpt_t_max   0.797
loop_
_symmetry_equiv_pos_as_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 0.7789(6) 0.4197(3) 0.7290(3) 0.0172(6) Uani 1 1 d . . . . .
C2 C 1.0127(6) 0.5008(3) 0.6891(3) 0.0187(7) Uani 1 1 d . . . . .
H2 H 1.086418 0.59999 0.724391 0.022 Uiso 1 1 calc R U . . .
C3 C 1.1332(6) 0.4407(3) 0.6021(3) 0.0192(7) Uani 1 1 d . . . . .
H3 H 1.287914 0.497371 0.57735 0.023 Uiso 1 1 calc R U . . .
C4 C 1.0255(6) 0.2933(3) 0.5493(3) 0.0185(7) Uani 1 1 d . . . . .
C5 C 0.8077(6) 0.2083(3) 0.5877(3) 0.0191(7) Uani 1 1 d . . . . .
H5 H 0.740312 0.108504 0.552124 0.023 Uiso 1 1 calc R U . . .
C6 C 0.6849(6) 0.2663(3) 0.6776(3) 0.0170(6) Uani 1 1 d . . . . .
C7 C 0.4727(6) 0.1646(3) 0.7192(3) 0.0179(6) Uani 1 1 d . . . . .
H7 H 0.428599 0.063563 0.683299 0.021 Uiso 1 1 calc R U . . .
C8 C 0.1465(6) 0.0883(3) 0.8429(3) 0.0192(7) Uani 1 1 d . . . . .
H8A H 0.237421 0.028317 0.887798 0.023 Uiso 1 1 calc R U . . .
H8B H 0.040901 0.019571 0.779557 0.023 Uiso 1 1 calc R U . . .
C9 C -0.0332(6) 0.1640(3) 0.9142(3) 0.0172(6) Uani 1 1 d . . . . .
Cu Cu 0.36390(7) 0.40042(4) 0.87902(3) 0.01587(13) Uani 1 1 d . . . . .
N1 N 0.3413(5) 0.2016(3) 0.8007(2) 0.0152(5) Uani 1 1 d . . . . .
N2 N 1.1412(5) 0.2306(3) 0.4537(2) 0.0220(6) Uani 1 1 d . . . . .
O1 O 0.6670(4) 0.4864(2) 0.80721(18) 0.0184(5) Uani 1 1 d . . . . .
O2 O 1.3455(4) 0.3037(3) 0.4230(2) 0.0316(6) Uani 1 1 d . . . . .
O1W O 0.3562(4) 0.6029(2) 0.95214(18) 0.0171(5) Uani 1 1 d . . . . .
H1WA H 0.197443 0.608977 0.964649 0.026 Uiso 1 1 d R U . . .
H1WB H 0.401096 0.666683 0.907383 0.026 Uiso 1 1 d R U . . .
O3 O 1.0315(5) 0.1064(3) 0.4035(2) 0.0361(7) Uani 1 1 d . . . . .
O2W O 0.5170(5) -0.1879(2) 0.8238(2) 0.0296(6) Uani 1 1 d G . . . .
H2WA H 0.606981 -0.219886 0.772807 0.044 Uiso 1 1 d G U . . .
H2WB H 0.612725 -0.113236 0.865733 0.044 Uiso 1 1 d G U . . .
O4 O 0.0420(4) 0.3082(2) 0.94339(18) 0.0182(5) Uani 1 1 d . . . . .
O5 O -0.2364(4) 0.0890(2) 0.94240(19) 0.0211(5) 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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -3 -16 0.0863
-1 3 16 0.0863
-7 3 -1 0.2478
7 -3 1 0.2478
0 13 -5 0.0602
0 -13 5 0.0602
0 -7 16 0.0785
0 -8 -11 0.0924
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
O1 C1 C2 119.0(3) . . ?
O1 C1 C6 124.3(3) . . ?
C2 C1 C6 116.7(3) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 N2 119.2(3) . . ?
C3 C4 N2 120.1(3) . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C7 117.2(3) . . ?
C1 C6 C7 122.8(3) . . ?
N1 C7 C6 124.4(3) . . ?
N1 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
N1 C8 C9 109.6(2) . . ?
N1 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O5 C9 O4 123.7(3) . . ?
O5 C9 C8 119.8(3) . . ?
O4 C9 C8 116.5(2) . . ?
O1 Cu N1 93.83(9) . . ?
O1 Cu O4 176.46(9) . . ?
N1 Cu O4 84.27(9) . . ?
O1 Cu O1W 88.41(8) . . ?
N1 Cu O1W 174.89(10) . . ?
O4 Cu O1W 93.24(8) . . ?
C7 N1 C8 120.4(2) . . ?
C7 N1 Cu 126.8(2) . . ?
C8 N1 Cu 112.78(18) . . ?
O3 N2 O2 121.8(3) . . ?
O3 N2 C4 119.0(2) . . ?
O2 N2 C4 119.2(2) . . ?
C1 O1 Cu 126.92(18) . . ?
Cu O1W H1WA 109.9 . . ?
Cu O1W H1WB 109.9 . . ?
H1WA O1W H1WB 104.1 . . ?
H2WA O2W H2WB 109.5 . . ?
C9 O4 Cu 114.78(19) . . ?
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 O1 1.287(3) . ?
C1 C2 1.431(4) . ?
C1 C6 1.441(4) . ?
C2 C3 1.363(4) . ?
C2 H2 0.95 . ?
C3 C4 1.411(4) . ?
C3 H3 0.95 . ?
C4 C5 1.376(4) . ?
C4 N2 1.439(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.95 . ?
C6 C7 1.451(4) . ?
C7 N1 1.276(4) . ?
C7 H7 0.95 . ?
C8 N1 1.462(4) . ?
C8 C9 1.512(4) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 O5 1.228(3) . ?
C9 O4 1.300(4) . ?
Cu O1 1.916(2) . ?
Cu N1 1.925(2) . ?
Cu O4 1.962(2) . ?
Cu O1W 1.964(2) . ?
N2 O3 1.233(3) . ?
N2 O2 1.237(3) . ?
O1W H1WA 0.8561 . ?
O1W H1WB 0.856 . ?
O2W H2WA 0.85 . ?
O2W H2WB 0.85 . ?
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
O1 C1 C2 C3 -176.1(3) . . . . ?
C6 C1 C2 C3 4.1(5) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 -2.7(5) . . . . ?
C2 C3 C4 N2 176.7(3) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
N2 C4 C5 C6 -177.9(3) . . . . ?
C4 C5 C6 C1 2.7(5) . . . . ?
C4 C5 C6 C7 -174.2(3) . . . . ?
O1 C1 C6 C5 174.9(3) . . . . ?
C2 C1 C6 C5 -5.3(5) . . . . ?
O1 C1 C6 C7 -8.4(5) . . . . ?
C2 C1 C6 C7 171.5(3) . . . . ?
C5 C6 C7 N1 -179.7(3) . . . . ?
C1 C6 C7 N1 3.4(5) . . . . ?
N1 C8 C9 O5 167.9(3) . . . . ?
N1 C8 C9 O4 -12.9(4) . . . . ?
C6 C7 N1 C8 -174.6(3) . . . . ?
C6 C7 N1 Cu 6.4(5) . . . . ?
C9 C8 N1 C7 -163.7(3) . . . . ?
C9 C8 N1 Cu 15.4(3) . . . . ?
C5 C4 N2 O3 5.1(5) . . . . ?
C3 C4 N2 O3 -174.2(3) . . . . ?
C5 C4 N2 O2 -176.0(3) . . . . ?
C3 C4 N2 O2 4.6(5) . . . . ?
C2 C1 O1 Cu -177.0(2) . . . . ?
C6 C1 O1 Cu 2.8(5) . . . . ?
O5 C9 O4 Cu -176.6(2) . . . . ?
C8 C9 O4 Cu 4.2(4) . . . . ?
