#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/64/2206465.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206465
loop_
_publ_author_name
'Jiang, Guo-Qing'
'Li, Yi-Zhi'
'Wang, Su-Na'
'Li, Fei-Fei'
'Bai, Jun-Feng'
_publ_section_title
;
 Tetra-μ-phenoxyacetato-bis[(acetonitrile)copper(II)](Cu---Cu)
;
_journal_coeditor_code           IS6097
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1517
_journal_page_last               m1519
_journal_paper_doi               10.1107/S1600536805021197
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (C8 H7 O3)4 (C2 H3 N)2]'
_chemical_formula_moiety         'C36 H34 Cu2 N2 O12'
_chemical_formula_sum            'C36 H34 Cu2 N2 O12'
_chemical_formula_weight         813.73
_chemical_name_systematic
;
Tetra-μ-phenoxyacetato-bis[(acetonitrile)copper(II)](Cu---Cu)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.261(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.064(4)
_cell_length_b                   7.6978(16)
_cell_length_c                   24.864(5)
_cell_measurement_reflns_used    935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.35
_cell_volume                     3611.0(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9410
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.05P)²+1.55P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2539
_reflns_number_total             3544
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is6097.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206465
_cod_database_fobs_code          2206465
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cu1 0.81212(2) 0.32945(6) 0.013022(18) 0.03285(15) Uani d . 1 Cu
C1 0.6783(2) 0.0223(6) 0.21818(16) 0.0431(10) Uani d . 1 C
C2 0.6205(2) -0.0779(6) 0.22640(17) 0.0443(10) Uani d . 1 C
H2 0.5960 -0.1420 0.1980 0.053 Uiso calc R 1 H
C3 0.5996(2) -0.0816(6) 0.27735(17) 0.0452(11) Uani d . 1 C
H3 0.5616 -0.1518 0.2831 0.054 Uiso calc R 1 H
C4 0.6333(2) 0.0155(6) 0.31984(17) 0.0439(10) Uani d . 1 C
H4 0.6181 0.0140 0.3538 0.053 Uiso calc R 1 H
C5 0.6893(2) 0.1133(6) 0.31049(17) 0.0437(10) Uani d . 1 C
H5 0.7125 0.1806 0.3386 0.052 Uiso calc R 1 H
C6 0.7132(2) 0.1167(5) 0.26066(15) 0.0389(9) Uani d . 1 C
H6 0.7528 0.1825 0.2559 0.047 Uiso calc R 1 H
C7 0.7515(2) 0.1232(6) 0.15558(17) 0.0449(10) Uani d . 1 C
H7A 0.7958 0.0693 0.1712 0.054 Uiso calc R 1 H
H7B 0.7487 0.2358 0.1726 0.054 Uiso calc R 1 H
C8 0.75154(19) 0.1477(5) 0.09627(15) 0.0332(8) Uani d . 1 C
C9 0.5631(2) 0.5850(6) 0.08775(17) 0.0438(10) Uani d . 1 C
C10 0.4899(2) 0.5655(5) 0.08751(17) 0.0427(10) Uani d . 1 C
H10 0.4583 0.6051 0.0581 0.051 Uiso calc R 1 H
C11 0.4645(2) 0.4866(6) 0.13135(18) 0.0463(11) Uani d . 1 C
H11 0.4161 0.4714 0.1310 0.056 Uiso calc R 1 H
C12 0.5116(2) 0.4313(6) 0.17521(17) 0.0466(11) Uani d . 1 C
H12 0.4945 0.3808 0.2048 0.056 Uiso calc R 1 H
C13 0.5833(2) 0.4498(5) 0.17594(19) 0.0474(11) Uani d . 1 C
H13 0.6147 0.4115 0.2057 0.057 Uiso calc R 1 H
C14 0.6090(2) 0.5260(6) 0.13183(18) 0.0490(11) Uani d . 1 C
H14 0.6576 0.5372 0.1321 0.059 Uiso calc R 1 H
C15 0.6522(2) 0.6853(5) 0.03840(16) 0.0407(10) Uani d . 1 C
H15A 0.6765 0.7317 0.0723 0.049 Uiso calc R 1 H
H15B 0.6568 0.7696 0.0101 0.049 Uiso calc R 1 H
C16 0.6884(2) 0.5191(5) 0.02549(16) 0.0340(8) Uani d . 1 C
C17 0.9669(2) 0.5165(6) 0.05842(16) 0.0433(10) Uani d . 1 C
C18 1.0326(2) 0.5880(6) 0.08238(16) 0.0433(10) Uani d . 1 C
H18A 1.0312 0.6104 0.1202 0.065 Uiso calc R 1 H
H18B 1.0411 0.6947 0.0644 0.065 Uiso calc R 1 H
H18C 1.0701 0.5074 0.0788 0.065 Uiso calc R 1 H
N1 0.91345(16) 0.4579(4) 0.03998(13) 0.0366(7) Uani d . 1 N
O1 0.80321(14) 0.2296(4) 0.08406(10) 0.0423(7) Uani d . 1 O
O2 0.69920(13) 0.0979(4) 0.06349(10) 0.0372(6) Uani d . 1 O
O3 0.69484(13) 0.0197(4) 0.16691(11) 0.0377(6) Uani d . 1 O
O4 0.75506(13) 0.5273(4) 0.03105(12) 0.0450(7) Uani d . 1 O
O5 0.65126(13) 0.3906(3) 0.00956(10) 0.0343(6) Uani d . 1 O
O6 0.58037(14) 0.6658(4) 0.04285(11) 0.0442(7) Uani d . 1 O
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Cu1 O1 7_655 . 89.99(12) y
O5 Cu1 O4 7_655 . 167.49(10) y
O1 Cu1 O4 . . 88.61(12) ?
O5 Cu1 O2 7_655 7_655 87.85(11) y
O1 Cu1 O2 . 7_655 167.03(11) y
O4 Cu1 O2 . 7_655 90.74(12) y
O5 Cu1 N1 7_655 . 98.30(11) y
O1 Cu1 N1 . . 95.07(11) y
O4 Cu1 N1 . . 94.21(12) y
O2 Cu1 N1 7_655 . 97.89(11) y
O5 Cu1 Cu1 7_655 7_655 82.72(7) y
O1 Cu1 Cu1 . 7_655 81.34(8) y
O4 Cu1 Cu1 . 7_655 84.78(8) y
O2 Cu1 Cu1 7_655 7_655 85.71(8) y
N1 Cu1 Cu1 . 7_655 176.28(9) y
O3 C1 C6 . . 125.3(4) ?
O3 C1 C2 . . 115.4(4) ?
C6 C1 C2 . . 119.3(4) ?
C3 C2 C1 . . 119.2(4) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C4 C3 C2 . . 121.9(4) ?
C4 C3 H3 . . 119.1 ?
C2 C3 H3 . . 119.1 ?
C5 C4 C3 . . 117.6(4) ?
C5 C4 H4 . . 121.2 ?
C3 C4 H4 . . 121.2 ?
C4 C5 C6 . . 122.4(4) ?
C4 C5 H5 . . 118.8 ?
C6 C5 H5 . . 118.8 ?
C1 C6 C5 . . 119.6(4) ?
C1 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
O3 C7 C8 . . 112.4(3) ?
O3 C7 H7A . . 109.1 ?
C8 C7 H7A . . 109.1 ?
O3 C7 H7B . . 109.1 ?
C8 C7 H7B . . 109.1 ?
H7A C7 H7B . . 107.9 ?
O1 C8 O2 . . 125.5(4) ?
O1 C8 C7 . . 114.8(3) ?
O2 C8 C7 . . 119.5(3) ?
O6 C9 C14 . . 127.1(4) ?
O6 C9 C10 . . 113.8(4) ?
C14 C9 C10 . . 119.1(4) ?
C11 C10 C9 . . 120.0(4) ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C12 C11 C10 . . 119.7(4) ?
C12 C11 H11 . . 120.2 ?
C10 C11 H11 . . 120.2 ?
C13 C12 C11 . . 120.9(4) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C12 C13 C14 . . 119.7(4) ?
C12 C13 H13 . . 120.2 ?
C14 C13 H13 . . 120.2 ?
C9 C14 C13 . . 120.7(4) ?
C9 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
O6 C15 C16 . . 114.1(3) ?
O6 C15 H15A . . 108.7 ?
C16 C15 H15A . . 108.7 ?
O6 C15 H15B . . 108.7 ?
C16 C15 H15B . . 108.7 ?
H15A C15 H15B . . 107.6 ?
O5 C16 O4 . . 126.3(3) ?
O5 C16 C15 . . 119.0(3) ?
O4 C16 C15 . . 114.7(3) ?
N1 C17 C18 . . 178.7(5) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 N1 Cu1 . . 173.7(3) ?
C8 O1 Cu1 . . 126.5(3) ?
C8 O2 Cu1 . 7_655 120.6(2) ?
C1 O3 C7 . . 118.1(3) ?
C16 O4 Cu1 . . 121.3(2) ?
C16 O5 Cu1 . 7_655 124.9(2) ?
C9 O6 C15 . . 118.0(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O5 7_655 1.946(3) y
Cu1 O1 . 1.956(3) y
Cu1 O4 . 1.961(3) y
Cu1 O2 7_655 1.965(3) y
Cu1 N1 . 2.188(3) ?
Cu1 Cu1 7_655 2.6618(10) y
C1 O3 . 1.357(5) ?
C1 C6 . 1.373(6) ?
C1 C2 . 1.384(6) ?
C2 C3 . 1.382(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.376(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.354(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.381(5) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 O3 . 1.403(4) ?
C7 C8 . 1.487(5) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 O1 . 1.244(4) ?
C8 O2 . 1.254(4) ?
C9 O6 . 1.359(4) ?
C9 C14 . 1.377(6) ?
C9 C10 . 1.403(5) ?
C10 C11 . 1.394(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.376(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.373(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.393(6) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 O6 . 1.397(5) ?
C15 C16 . 1.510(5) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 O5 . 1.247(4) ?
C16 O4 . 1.261(4) ?
C17 N1 . 1.148(5) ?
C17 C18 . 1.419(5) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
O2 Cu1 7_655 1.965(3) ?
O5 Cu1 7_655 1.946(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C15 H15B Cg1 1_545 0.97 2.87 3.61 134 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139068143
