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#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/35/4323567.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_4323567
loop_
_publ_author_name
'Daniel D. LeCloux'
_publ_section_title
;
 Synthesis and Characterization of a Novel Class of Dicopper(I)
 Bis(carboxylate)-Bridged Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4035
_journal_page_last               4046
_journal_paper_doi               10.1021/ic970302a
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C36 H44 Cu2 N4 O8'
_chemical_formula_weight         787.83
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.2098(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6100(2)
_cell_length_b                   16.1248(3)
_cell_length_c                   17.69810(10)
_cell_measurement_temperature    188(2)
_cell_volume                     3595.83(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13960
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_type   emperical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_obs          0.0341
_refine_ls_shift/esd_max         -0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²+3.3201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0799
_refine_ls_wR_factor_obs         0.0759
_reflns_number_observed          4355
_reflns_number_total             5089
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970302a_2.cif
_cod_data_source_block           '[Cu2(XDK)(MeCN)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+3.3201P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+3.3201P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323567
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.36941(3) 0.50783(2) -0.05051(2) 0.02750(12) Uani 1 d . .
Cu2 Cu 0.22085(3) 0.56130(2) -0.00150(2) 0.03785(13) Uani 1 d . .
O103 O -0.0037(2) 0.63135(12) -0.26325(13) 0.0340(5) Uani 1 d . .
O104 O 0.2781(2) 0.50871(13) -0.29417(13) 0.0357(5) Uani 1 d . .
O203 O 0.5084(2) 0.72557(14) -0.12452(14) 0.0411(6) Uani 1 d . .
O204 O 0.2356(2) 0.82004(13) -0.06146(13) 0.0370(5) Uani 1 d . .
O101 O 0.1296(2) 0.51070(12) -0.10833(12) 0.0304(5) Uani 1 d . .
O102 O 0.26408(15) 0.44121(12) -0.12245(12) 0.0298(5) Uani 1 d . .
O201 O 0.3286(2) 0.64395(13) 0.04384(13) 0.0344(5) Uani 1 d . .
O202 O 0.46219(15) 0.58738(12) 0.01736(12) 0.0303(5) Uani 1 d . .
N101 N 0.1347(2) 0.57030(14) -0.28259(14) 0.0238(5) Uani 1 d . .
N201 N 0.3730(2) 0.77216(14) -0.09167(14) 0.0251(6) Uani 1 d . .
N1 N 0.1510(3) 0.5006(2) 0.0624(2) 0.0590(9) Uani 1 d . .
N2 N 0.3248(3) 0.3794(3) 0.2338(3) 0.0806(12) Uani 1 d . .
C1 C 0.1138(3) 0.4449(3) 0.0818(2) 0.0473(9) Uani 1 d . .
C2 C 0.0682(4) 0.3731(3) 0.1055(3) 0.0589(11) Uani 1 d . .
C101 C 0.1658(2) 0.4552(2) -0.1403(2) 0.0237(6) Uani 1 d . .
C102 C 0.0306(2) 0.5703(2) -0.2841(2) 0.0260(7) Uani 1 d . .
C103 C 0.1863(2) 0.5023(2) -0.3015(2) 0.0265(7) Uani 1 d . .
C104 C 0.0802(3) 0.3218(2) -0.1471(2) 0.0340(8) Uani 1 d . .
C105 C 0.1612(3) 0.3819(3) -0.3938(2) 0.0420(9) Uani 1 d . .
C106 C -0.1509(3) 0.5175(3) -0.3572(2) 0.0406(9) Uani 1 d . .
C107 C 0.0884(2) 0.3947(2) -0.2006(2) 0.0250(7) Uani 1 d . .
C108 C 0.1312(3) 0.3630(2) -0.2640(2) 0.0290(7) Uani 1 d . .
C109 C 0.1203(2) 0.4239(2) -0.3338(2) 0.0286(7) Uani 1 d . .
C110 C 0.0039(3) 0.4484(2) -0.3755(2) 0.0313(7) Uani 1 d . .
C111 C -0.0347(2) 0.4919(2) -0.3153(2) 0.0275(7) Uani 1 d . .
C112 C -0.0227(2) 0.4324(2) -0.2440(2) 0.0281(7) Uani 1 d . .
C201 C 0.4233(2) 0.6432(2) 0.0491(2) 0.0263(7) Uani 1 d . .
C202 C 0.3309(2) 0.8135(2) -0.0405(2) 0.0279(7) Uani 1 d . .
C203 C 0.4823(2) 0.7607(2) -0.0750(2) 0.0286(7) Uani 1 d . .
C204 C 0.5474(3) 0.6691(2) 0.1876(2) 0.0370(8) Uani 1 d . .
C205 C 0.6620(3) 0.8185(2) -0.0099(3) 0.0427(9) Uani 1 d . .
C206 C 0.3606(3) 0.9280(2) 0.0602(3) 0.0406(9) Uani 1 d . .
C207 C 0.4981(2) 0.7096(2) 0.1025(2) 0.0275(7) Uani 1 d . .
C208 C 0.5876(2) 0.7329(2) 0.0739(2) 0.0300(7) Uani 1 d . .
C209 C 0.5606(2) 0.7966(2) 0.0041(2) 0.0290(7) Uani 1 d . .
C210 C 0.5119(3) 0.8733(2) 0.0262(2) 0.0326(7) Uani 1 d . .
C211 C 0.4103(2) 0.8508(2) 0.0386(2) 0.0293(7) Uani 1 d . .
C212 C 0.4367(3) 0.7878(2) 0.1089(2) 0.0315(7) Uani 1 d . .
C301 C 0.2531(2) 0.6722(2) -0.1878(2) 0.0248(7) Uani 1 d . .
C302 C 0.3013(2) 0.7493(2) -0.1732(2) 0.0249(7) Uani 1 d . .
C303 C 0.2840(2) 0.8060(2) -0.2365(2) 0.0288(7) Uani 1 d . .
C304 C 0.2198(2) 0.7817(2) -0.3145(2) 0.0315(7) Uani 1 d . .
C305 C 0.1712(2) 0.7040(2) -0.3318(2) 0.0277(7) Uani 1 d . .
C306 C 0.1889(2) 0.6502(2) -0.2663(2) 0.0243(7) Uani 1 d . .
C307 C 0.3346(3) 0.8907(2) -0.2209(3) 0.0411(9) Uani 1 d . .
C308 C 0.1000(3) 0.6814(3) -0.4177(2) 0.0404(9) Uani 1 d . .
C3 C 0.3833(3) 0.4086(2) 0.2096(2) 0.0543(10) Uani 1 d . .
C4 C 0.4596(5) 0.4465(3) 0.1820(4) 0.0663(14) Uani 1 d . .
H1 H -0.0455(19) 0.4584(16) -0.2027(16) 0.014(6) Uiso 1 d . .
H2 H -0.1568(26) 0.5568(21) -0.4030(22) 0.049(10) Uiso 1 d . .
H3 H -0.0373(22) 0.4017(19) -0.3962(17) 0.023(8) Uiso 1 d . .
H4 H 0.5632(23) 0.8970(18) 0.0769(19) 0.030(8) Uiso 1 d . .
H5 H 0.4923(26) 0.6535(19) 0.2051(18) 0.033(9) Uiso 1 d . .
H6 H 0.4799(23) 0.8132(18) 0.1530(18) 0.024(8) Uiso 1 d . .
H7 H -0.0051(22) 0.4836(18) -0.4222(19) 0.027(8) Uiso 1 d . .
H8 H 0.4120(29) 0.9517(22) 0.1053(23) 0.049(10) Uiso 1 d . .
H9 H 0.3751(24) 0.7735(17) 0.1175(17) 0.026(8) Uiso 1 d . .
H10 H 0.2982(27) 0.9164(19) 0.0695(19) 0.035(9) Uiso 1 d . .
H11 H 0.6931(25) 0.7694(21) -0.0253(19) 0.039(9) Uiso 1 d . .
H12 H 0.1980(25) 0.3452(17) -0.2402(17) 0.024(8) Uiso 1 d . .
H13 H 0.6153(23) 0.6870(20) 0.0589(17) 0.029(8) Uiso 1 d . .
H14 H 0.0910(23) 0.3129(19) -0.2887(18) 0.031(8) Uiso 1 d . .
H15 H 0.4975(24) 0.9159(20) -0.0166(19) 0.037(9) Uiso 1 d . .
H16 H 0.1562(23) 0.4198(19) -0.4365(19) 0.028(8) Uiso 1 d . .
H17 H -0.1758(27) 0.5457(21) -0.3242(22) 0.044(11) Uiso 1 d . .
H18 H 0.5890(26) 0.6196(22) 0.1884(19) 0.044(10) Uiso 1 d . .
H19 H 0.0319(25) 0.2829(19) -0.1806(19) 0.033(9) Uiso 1 d . .
H20 H -0.0680(23) 0.3901(18) -0.2665(17) 0.024(8) Uiso 1 d . .
H21 H 0.6509(26) 0.8612(22) -0.0551(21) 0.048(10) Uiso 1 d . .
H22 H 0.0544(25) 0.3410(20) -0.1088(20) 0.039(10) Uiso 1 d . .
H23 H 0.6414(24) 0.7548(18) 0.1176(18) 0.027(8) Uiso 1 d . .
H24 H 0.2073(24) 0.8195(20) -0.3592(19) 0.037(9) Uiso 1 d . .
H25 H 0.3406(27) 0.9687(23) 0.0178(22) 0.047(10) Uiso 1 d . .
H26 H 0.1142(28) 0.6286(25) -0.4334(22) 0.057(12) Uiso 1 d . .
H27 H 0.7163(28) 0.8407(21) 0.0410(22) 0.050(10) Uiso 1 d . .
H28 H 0.1130(26) 0.3334(21) -0.4165(20) 0.044(9) Uiso 1 d . .
H29 H 0.5967(26) 0.7063(20) 0.2252(20) 0.040(9) Uiso 1 d . .
H30 H -0.1968(28) 0.4691(23) -0.3815(21) 0.051(10) Uiso 1 d . .
H31 H 0.2315(30) 0.3672(22) -0.3697(21) 0.049(11) Uiso 1 d . .
H32 H 0.3101(27) 0.9222(22) -0.2715(23) 0.051(10) Uiso 1 d . .
H33 H 0.1482(28) 0.2990(20) -0.1202(19) 0.040(9) Uiso 1 d . .
H34 H 0.2595(22) 0.6377(19) -0.1481(18) 0.029(8) Uiso 1 d . .
H35 H 0.1099(32) 0.7173(28) -0.4513(26) 0.077(14) Uiso 1 d . .
H36 H 0.4127(30) 0.8898(21) -0.1964(20) 0.049(10) Uiso 1 d . .
H37 H 0.3178(30) 0.9183(24) -0.1792(25) 0.066(12) Uiso 1 d . .
H38 H 0.0228(34) 0.6748(24) -0.4255(23) 0.071(13) Uiso 1 d . .
H39 H 0.1218(57) 0.3451(44) 0.1470(44) 0.163(29) Uiso 1 d . .
H40 H 0.0203(65) 0.3886(51) 0.1279(49) 0.197(35) Uiso 1 d . .
H41 H 0.5200(49) 0.4249(37) 0.2058(37) 0.120(25) Uiso 1 d . .
H42 H 0.4551(48) 0.4276(38) 0.1349(39) 0.126(25) Uiso 1 d . .
H43 H 0.4523(55) 0.4956(43) 0.1766(42) 0.152(29) Uiso 1 d . .
H44 H 0.0412(65) 0.3407(50) 0.0656(52) 0.196(38) Uiso 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
_geom_angle_publ_flag
O102 Cu1 O202 172.00(8) . . ?
O102 Cu1 Cu2 85.71(6) . . ?
O202 Cu1 Cu2 88.85(6) . . ?
O201 Cu2 N1 123.93(11) . . ?
O201 Cu2 O101 141.37(9) . . ?
N1 Cu2 O101 94.45(11) . . ?
O201 Cu2 Cu1 78.69(6) . . ?
N1 Cu2 Cu1 128.26(11) . . ?
O101 Cu2 Cu1 80.47(6) . . ?
C101 O101 Cu2 120.5(2) . . ?
C101 O102 Cu1 122.3(2) . . ?
C201 O201 Cu2 128.6(2) . . ?
C201 O202 Cu1 118.1(2) . . ?
C102 N101 C103 125.8(2) . . ?
C102 N101 C306 115.7(2) . . ?
C103 N101 C306 118.3(2) . . ?
C202 N201 C203 125.3(2) . . ?
C202 N201 C302 118.3(2) . . ?
C203 N201 C302 115.7(2) . . ?
C1 N1 Cu2 156.4(3) . . ?
N1 C1 C2 178.6(4) . . ?
O101 C101 O102 124.7(3) . . ?
O101 C101 C107 119.0(2) . . ?
O102 C101 C107 116.2(2) . . ?
O103 C102 N101 119.9(3) . . ?
O103 C102 C111 123.3(3) . . ?
N101 C102 C111 116.8(2) . . ?
O104 C103 N101 119.7(3) . . ?
O104 C103 C109 123.1(3) . . ?
N101 C103 C109 117.2(2) . . ?
C101 C107 C108 111.7(2) . . ?
C101 C107 C112 112.6(2) . . ?
C108 C107 C112 109.9(2) . . ?
C101 C107 C104 104.3(2) . . ?
C108 C107 C104 109.3(3) . . ?
C112 C107 C104 108.8(3) . . ?
C107 C108 C109 115.2(2) . . ?
C110 C109 C105 111.2(3) . . ?
C110 C109 C103 108.8(2) . . ?
C105 C109 C103 107.9(3) . . ?
C110 C109 C108 108.8(3) . . ?
C105 C109 C108 108.9(3) . . ?
C103 C109 C108 111.2(2) . . ?
C111 C110 C109 110.4(2) . . ?
C102 C111 C110 109.1(2) . . ?
C102 C111 C106 107.8(3) . . ?
C110 C111 C106 110.6(3) . . ?
C102 C111 C112 110.7(2) . . ?
C110 C111 C112 109.2(2) . . ?
C106 C111 C112 109.5(3) . . ?
C107 C112 C111 115.6(2) . . ?
O201 C201 O202 124.0(3) . . ?
O201 C201 C207 117.5(3) . . ?
O202 C201 C207 118.3(3) . . ?
O204 C202 N201 119.5(3) . . ?
O204 C202 C211 123.4(3) . . ?
N201 C202 C211 117.1(3) . . ?
O203 C203 N201 119.0(3) . . ?
O203 C203 C209 123.6(3) . . ?
N201 C203 C209 117.3(3) . . ?
C208 C207 C201 113.1(3) . . ?
C208 C207 C212 110.2(2) . . ?
C201 C207 C212 111.4(2) . . ?
C208 C207 C204 108.7(3) . . ?
C201 C207 C204 104.4(2) . . ?
C212 C207 C204 108.8(3) . . ?
C207 C208 C209 116.8(3) . . ?
C203 C209 C210 109.0(3) . . ?
C203 C209 C205 107.5(3) . . ?
C210 C209 C205 111.2(3) . . ?
C203 C209 C208 110.8(2) . . ?
C210 C209 C208 109.3(3) . . ?
C205 C209 C208 109.0(3) . . ?
C209 C210 C211 110.6(2) . . ?
C210 C211 C202 109.1(3) . . ?
C210 C211 C206 110.7(3) . . ?
C202 C211 C206 108.7(3) . . ?
C210 C211 C212 109.0(3) . . ?
C202 C211 C212 110.4(2) . . ?
C206 C211 C212 108.9(3) . . ?
C211 C212 C207 116.6(3) . . ?
C306 C301 C302 119.7(3) . . ?
C301 C302 C303 120.9(3) . . ?
C301 C302 N201 120.5(3) . . ?
C303 C302 N201 118.6(2) . . ?
C304 C303 C302 117.9(3) . . ?
C304 C303 C307 120.7(3) . . ?
C302 C303 C307 121.4(3) . . ?
C303 C304 C305 122.7(3) . . ?
C306 C305 C304 117.3(3) . . ?
C306 C305 C308 122.1(3) . . ?
C304 C305 C308 120.6(3) . . ?
C301 C306 C305 121.4(3) . . ?
C301 C306 N101 120.5(2) . . ?
C305 C306 N101 118.1(2) . . ?
N2 C3 C4 177.8(5) . . ?
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
Cu1 O102 1.857(2) . ?
Cu1 O202 1.880(2) . ?
Cu1 Cu2 2.6287(5) . ?
Cu2 O201 1.919(2) . ?
Cu2 N1 1.989(3) . ?
Cu2 O101 2.002(2) . ?
O103 C102 1.205(3) . ?
O104 C103 1.211(3) . ?
O203 C203 1.205(4) . ?
O204 C202 1.211(3) . ?
O101 C101 1.254(3) . ?
O102 C101 1.273(3) . ?
O201 C201 1.256(3) . ?
O202 C201 1.277(3) . ?
N101 C102 1.408(4) . ?
N101 C103 1.409(4) . ?
N101 C306 1.458(3) . ?
N201 C202 1.410(4) . ?
N201 C203 1.415(4) . ?
N201 C302 1.451(4) . ?
N1 C1 1.145(5) . ?
N2 C3 1.138(5) . ?
C1 C2 1.449(6) . ?
C101 C107 1.533(4) . ?
C102 C111 1.524(4) . ?
C103 C109 1.532(4) . ?
C104 C107 1.540(4) . ?
C105 C109 1.531(4) . ?
C106 C111 1.528(4) . ?
C107 C108 1.534(4) . ?
C107 C112 1.539(4) . ?
C108 C109 1.540(4) . ?
C109 C110 1.526(4) . ?
C110 C111 1.524(4) . ?
C111 C112 1.544(4) . ?
C201 C207 1.534(4) . ?
C202 C211 1.531(4) . ?
C203 C209 1.517(4) . ?
C204 C207 1.543(4) . ?
C205 C209 1.532(4) . ?
C206 C211 1.532(4) . ?
C207 C208 1.532(4) . ?
C207 C212 1.541(4) . ?
C208 C209 1.542(4) . ?
C209 C210 1.522(4) . ?
C210 C211 1.523(4) . ?
C211 C212 1.539(4) . ?
C301 C306 1.379(4) . ?
C301 C302 1.383(4) . ?
C302 C303 1.394(4) . ?
C303 C304 1.383(4) . ?
C303 C307 1.508(4) . ?
C304 C305 1.396(4) . ?
C305 C306 1.393(4) . ?
C305 C308 1.507(4) . ?
C3 C4 1.439(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135079
