#------------------------------------------------------------------------------
#$Date: 2008-04-03 13:11:48 +0300 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2101881.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_2101881
loop_
_publ_author_name
'Harada, A.'
'Tsuchimoto, M.'
'Ohba, S.'
'Iwasawa, K.'
'Tokii, T.'
_publ_section_title
;
 Structures and Magnetic Properties of Dimeric Copper(II)
 Benzoylformates
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              654
_journal_page_last               661
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C42 H30 Cu2 N2 O12   '
_chemical_formula_structural     '(Cu2 (C8 H5 O3)4 (C5 H5 N)2)  '
_chemical_formula_sum            'C42 H30 Cu2 N2 O12'
_chemical_formula_weight         881.80
_chemical_name_systematic
;
Tetrakis(\m-benzoylformato-O,O')-bis(pyridine) dicopper(II)
;
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n        '
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.99(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.014(5)
_cell_length_b                   10.383(7)
_cell_length_c                   18.845(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1956.8(18)
_diffrn_ambient_temperature      299
_diffrn_measurement_device       'Rigaku AFC-5     '
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4747
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   'integration by crystal shape'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3248
_refine_ls_R_factor_obs          0.0621
_refine_ls_shift/esd_max         0.08
_refine_ls_shift/esd_mean        0.0027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'calc  w=1/[\s ^2^(F) + 0.000225F^2^]'
_refine_ls_wR_factor_obs         0.0581
_reflns_number_observed          3248
_reflns_number_total             4494
_reflns_observed_criterion       '|F~o~| > 3\s(|F~o~|)              '
_[local]_cod_data_source_file    oa0006.cif
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_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
Cu1 0.94421(4) 0.11645(4) 1.01493(2) 0.04410(10) Uij 1.000
O1 0.7970(2) 0.0388(3) 0.95500(10) 0.0670(10) Uij 1.000
O2 0.8898(3) -0.1513(2) 0.92940(10) 0.0720(10) Uij 1.000
O3 1.0334(2) 0.1698(2) 0.92960(10) 0.0650(10) Uij 1.000
O4 1.1195(3) -0.0219(2) 0.90280(10) 0.0700(10) Uij 1.000
O5 0.5912(3) -0.1724(3) 0.9058(2) 0.113(2) Uij 1.000
O6 1.0916(3) 0.1569(3) 0.77230(10) 0.0870(10) Uij 1.000
N1 0.8362(3) 0.2891(3) 1.03320(10) 0.0500(10) Uij 1.000
C1 0.7987(4) -0.0680(4) 0.9246(2) 0.0610(10) Uij 1.000
C2 0.6722(4) -0.1024(4) 0.8792(2) 0.0690(10) Uij 1.000
C3 0.6571(4) -0.0421(4) 0.8083(2) 0.0620(10) Uij 1.000
C4 0.5378(5) -0.0617(5) 0.7678(2) 0.087(2) Uij 1.000
C5 0.5191(6) -0.0029(5) 0.7029(3) 0.102(2) Uij 1.000
C6 0.6151(7) 0.0718(5) 0.6769(2) 0.098(2) Uij 1.000
C7 0.7353(5) 0.0904(4) 0.7157(3) 0.090(2) Uij 1.000
C8 0.7555(4) 0.0337(4) 0.7812(2) 0.069(2) Uij 1.000
C9 1.0993(3) 0.0985(3) 0.8939(2) 0.0550(10) Uij 1.000
C10 1.1626(4) 0.1538(3) 0.8281(2) 0.0630(10) Uij 1.000
C11 1.2982(4) 0.2014(3) 0.8364(2) 0.0610(10) Uij 1.000
C12 1.3480(5) 0.2770(5) 0.7842(2) 0.084(2) Uij 1.000
C13 1.4760(6) 0.3197(5) 0.7895(3) 0.109(2) Uij 1.000
C14 1.5578(5) 0.2885(6) 0.8469(4) 0.109(3) Uij 1.000
C15 1.5119(5) 0.2140(5) 0.9001(3) 0.093(2) Uij 1.000
C16 1.3815(4) 0.1706(4) 0.8945(2) 0.072(2) Uij 1.000
C17 0.8472(5) 0.3946(4) 0.9963(3) 0.097(2) Uij 1.000
C18 0.7714(6) 0.5032(5) 1.0055(3) 0.119(3) Uij 1.000
C19 0.6759(5) 0.5016(5) 1.0500(3) 0.106(2) Uij 1.000
C20 0.6553(5) 0.3902(6) 1.0906(3) 0.116(2) Uij 1.000
C21 0.7374(5) 0.2884(5) 1.0776(3) 0.090(2) Uij 1.000
H4 0.46989 -0.11590 0.78597 0.10(2) Uiso 1.000
H5 0.43644 -0.01518 0.67562 0.14(2) Uiso 1.000
H6 0.60004 0.11208 0.63128 0.090(10) Uiso 1.000
H7 0.80393 0.14243 0.69636 0.070(10) Uiso 1.000
H8 0.83772 0.04644 0.80880 0.070(10) Uiso 1.000
H12 1.28999 0.29993 0.74397 0.080(10) Uiso 1.000
H13 1.50912 0.37201 0.75220 0.14(2) Uiso 1.000
H14 1.64864 0.31842 0.84908 0.090(10) Uiso 1.000
H15 1.56984 0.19363 0.94076 0.12(2) Uiso 1.000
H16 1.34778 0.11779 0.93143 0.070(10) Uiso 1.000
H17 0.91306 0.39608 0.96113 0.18(2) Uiso 1.000
H18 0.78699 0.57986 0.97867 0.17(2) Uiso 1.000
H19 0.61922 0.57516 1.05521 0.19(3) Uiso 1.000
H20 0.58927 0.38624 1.12568 0.12(2) Uiso 1.000
H21 0.72240 0.20932 1.10232 0.25(4) Uiso 1.000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0516(2) 0.0322(2) 0.0483(2) 0.0052(2) 0.0005(2) -.0006(2)
O1 0.060(2) 0.058(2) 0.081(2) 0.0030(10) -0.0150(10) -0.0150(10)
O2 0.071(2) 0.059(2) 0.084(2) 0.0000(10) -0.0200(10) -0.0190(10)
O3 0.074(2) 0.0500(10) 0.072(2) 0.0120(10) 0.0200(10) 0.0070(10)
O4 0.091(2) 0.053(2) 0.066(2) 0.0070(10) 0.0170(10) 0.0050(10)
O5 0.095(2) 0.140(3) 0.105(2) -0.063(2) -0.029(2) 0.030(2)
O6 0.103(2) 0.097(2) 0.062(2) -0.003(2) -0.001(2) 0.021(2)
N1 0.057(2) 0.040(2) 0.053(2) 0.0110(10) 0.0150(10) 0.0020(10)
C1 0.063(2) 0.063(2) 0.058(2) -0.013(2) -0.006(2) 0.001(2)
C2 0.066(2) 0.069(3) 0.070(2) -0.011(2) -0.011(2) -0.006(2)
C3 0.079(3) 0.050(2) 0.055(2) 0.005(2) -0.016(2) -0.009(2)
C4 0.092(3) 0.077(3) 0.091(3) -0.014(3) -0.030(3) 0.001(3)
C5 0.121(4) 0.095(4) 0.088(4) 0.002(3) -0.053(3) -0.005(3)
C6 0.145(5) 0.085(4) 0.064(3) 0.020(3) -0.013(3) 0.006(3)
C7 0.115(4) 0.072(3) 0.085(3) 0.009(3) 0.022(3) 0.010(3)
C8 0.074(3) 0.067(3) 0.066(2) 0.010(2) -0.001(2) -0.006(2)
C9 0.054(2) 0.055(2) 0.056(2) -0.001(2) -0.007(2) 0.011(2)
C10 0.072(2) 0.055(2) 0.063(2) 0.004(2) 0.009(2) 0.010(2)
C11 0.062(2) 0.054(2) 0.069(2) 0.002(2) 0.013(2) 0.005(2)
C12 0.084(3) 0.084(3) 0.084(3) -0.009(3) 0.022(3) 0.011(3)
C13 0.105(4) 0.099(4) 0.123(4) -0.017(4) 0.043(4) 0.011(4)
C14 0.067(3) 0.096(4) 0.161(6) -0.017(3) 0.034(4) -0.027(4)
C15 0.069(3) 0.085(4) 0.122(4) 0.011(3) -0.002(3) -0.019(3)
C16 0.063(2) 0.065(3) 0.089(3) 0.000(2) 0.009(2) 0.005(2)
C17 0.120(4) 0.054(3) 0.118(4) 0.023(3) 0.054(3) 0.018(3)
C18 0.152(5) 0.064(3) 0.144(5) 0.046(3) 0.063(4) 0.032(3)
C19 0.105(4) 0.063(3) 0.148(5) 0.031(3) 0.007(4) -0.013(3)
C20 0.094(3) 0.106(4) 0.142(4) 0.024(4) 0.031(3) -0.051(4)
C21 0.110(4) 0.058(3) 0.101(3) 0.010(3) 0.013(3) -0.003(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 Cu1 3_757 2.7350(10) yes
Cu1 O1 . 1.981(3) yes
Cu1 O2 3_757 1.953(3) yes
Cu1 O3 . 1.960(3) yes
Cu1 O4 3_757 1.969(3) yes
Cu1 N1 . 2.131(3) yes
O1 C1 . 1.249(5) yes
O2 C1 . 1.256(5) yes
O3 C9 . 1.217(5) yes
O4 C9 . 1.275(5) yes
O5 C2 . 1.216(6) ?
O6 C10 . 1.238(5) ?
N1 C17 . 1.304(6) ?
N1 C21 . 1.330(6) ?
C1 C2 . 1.533(6) ?
C2 C3 . 1.476(6) ?
C3 C4 . 1.399(6) ?
C3 C8 . 1.381(6) ?
C4 C5 . 1.370(7) ?
C5 C6 . 1.347(8) ?
C6 C7 . 1.389(8) ?
C7 C8 . 1.374(7) ?
C9 C10 . 1.534(6) ?
C10 C11 . 1.446(6) ?
C11 C12 . 1.372(6) ?
C11 C16 . 1.380(6) ?
C12 C13 . 1.355(8) ?
C13 C14 . 1.361(9) ?
C14 C15 . 1.365(9) ?
C15 C16 . 1.381(7) ?
C17 C18 . 1.375(7) ?
C18 C19 . 1.305(9) ?
C19 C20 . 1.407(9) ?
C20 C21 . 1.369(8) ?
C4 H4 . 0.960(5) ?
C5 H5 . 0.960(6) ?
C6 H6 . 0.961(5) ?
C7 H7 . 0.960(5) ?
C8 H8 . 0.960(4) ?
C12 H12 . 0.960(5) ?
C13 H13 . 0.961(6) ?
C14 H14 . 0.960(5) ?
C15 H15 . 0.961(6) ?
C16 H16 . 0.960(5) ?
C17 H17 . 0.960(5) ?
C18 H18 . 0.960(6) ?
C19 H19 . 0.960(6) ?
C20 H20 . 0.960(6) ?
C21 H21 . 0.960(5) ?
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu1 Cu1 O1 3_757 . . 79.80(10) ?
Cu1 Cu1 O2 . 3_757 . 85.90(10) ?
Cu1 Cu1 O3 3_757 . . 82.70(10) ?
Cu1 Cu1 O4 . 3_757 . 82.70(10) ?
Cu1 Cu1 N1 3_757 . . 173.40(10) yes
O1 Cu1 O2 . . 3_757 165.7(2) yes
O1 Cu1 O3 . . . 90.3(2) ?
O1 Cu1 O4 . . 3_757 89.1(2) ?
O1 Cu1 N1 . . . 93.8(2) ?
O2 Cu1 O3 3_757 . . 88.7(2) ?
O2 Cu1 O4 3_757 . 3_757 88.3(2) ?
O2 Cu1 N1 3_757 . . 100.5(2) ?
O3 Cu1 O4 . . 3_757 165.3(2) yes
O3 Cu1 N1 . . . 98.7(2) ?
O4 Cu1 N1 3_757 . . 96.0(2) ?
Cu1 O1 C1 . . . 126.6(3) yes
Cu1 O2 C1 3_757 . . 120.4(3) yes
Cu1 O3 C9 . . . 124.4(3) yes
Cu1 O4 C9 3_757 . . 122.4(3) yes
Cu1 N1 C17 . . . 124.3(3) yes
Cu1 N1 C21 . . . 119.8(3) yes
C17 N1 C21 . . . 115.2(4) ?
O1 C1 O2 . . . 127.2(4) yes
O1 C1 C2 . . . 115.6(4) ?
O2 C1 C2 . . . 117.1(4) ?
O5 C2 C1 . . . 117.4(4) ?
O5 C2 C3 . . . 125.9(4) ?
C1 C2 C3 . . . 116.7(4) ?
C2 C3 C4 . . . 118.5(4) ?
C2 C3 C8 . . . 122.4(4) ?
C4 C3 C8 . . . 119.1(4) ?
C3 C4 C5 . . . 119.7(5) ?
C4 C5 C6 . . . 121.0(5) ?
C5 C6 C7 . . . 120.3(5) ?
C6 C7 C8 . . . 119.8(5) ?
C3 C8 C7 . . . 120.2(4) ?
O3 C9 O4 . . . 127.6(4) yes
O3 C9 C10 . . . 118.5(4) ?
O4 C9 C10 . . . 113.8(3) ?
O6 C10 C9 . . . 116.9(4) ?
O6 C10 C11 . . . 125.3(4) ?
C9 C10 C11 . . . 117.8(4) ?
C10 C11 C12 . . . 119.5(4) ?
C10 C11 C16 . . . 122.1(4) ?
C12 C11 C16 . . . 118.4(4) ?
C11 C12 C13 . . . 120.8(5) ?
C12 C13 C14 . . . 120.6(6) ?
C13 C14 C15 . . . 120.4(5) ?
C14 C15 C16 . . . 118.9(5) ?
C11 C16 C15 . . . 121.0(4) ?
N1 C17 C18 . . . 124.0(5) ?
C17 C18 C19 . . . 119.9(5) ?
C18 C19 C20 . . . 119.6(5) ?
C19 C20 C21 . . . 115.5(5) ?
N1 C21 C20 . . . 125.6(5) ?
C3 C4 H4 . . . 119.4(5) ?
C5 C4 H4 . . . 120.9(5) ?
C4 C5 H5 . . . 119.5(6) ?
C6 C5 H5 . . . 119.5(5) ?
C5 C6 H6 . . . 119.6(6) ?
C7 C6 H6 . . . 120.1(6) ?
C6 C7 H7 . . . 119.8(5) ?
C8 C7 H7 . . . 120.5(5) ?
C3 C8 H8 . . . 119.1(4) ?
C7 C8 H8 . . . 120.7(5) ?
C11 C12 H12 . . . 118.7(5) ?
C13 C12 H12 . . . 120.6(5) ?
C12 C13 H13 . . . 119.5(6) ?
C14 C13 H13 . . . 120.0(6) ?
C13 C14 H14 . . . 119.1(7) ?
C15 C14 H14 . . . 120.4(7) ?
C14 C15 H15 . . . 119.9(5) ?
C16 C15 H15 . . . 121.2(5) ?
C11 C16 H16 . . . 119.1(4) ?
C15 C16 H16 . . . 119.9(5) ?
N1 C17 H17 . . . 117.5(5) ?
C18 C17 H17 . . . 118.5(5) ?
C17 C18 H18 . . . 120.5(6) ?
C19 C18 H18 . . . 119.6(6) ?
C18 C19 H19 . . . 120.8(6) ?
C20 C19 H19 . . . 119.6(6) ?
C19 C20 H20 . . . 122.4(6) ?
C21 C20 H20 . . . 122.1(6) ?
N1 C21 H21 . . . 116.8(5) ?
C20 C21 H21 . . . 117.6(5) ?