#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003224.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_2003224
loop_
_publ_author_name
'Ertan, A.'
'Cs\"oregh, I.'
'Adolfsson, H.'
'Moberg, C.'
_publ_section_title
;
 Complexation with Ligands Containing a Dipyridylmethane Unit.
 Structures of a Free Ligand and Two Copper(II) Complexes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              385
_journal_page_last               392
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Adolfsson et al. (1994)'
_chemical_formula_moiety         'C26 H20 Cu1 N3 O6.5'
_chemical_formula_sum            'C26 H20 Cu N3 O6.5'
_chemical_formula_weight         1084.0
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 102.40(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.2034(5)
_cell_length_b                   15.4648(13)
_cell_length_c                   14.7073(9)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    295
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      18.4
_cell_volume                     2266.6(3)
_diffrn_measurement_device       'Siemens STOE/AED2'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4385
_diffrn_reflns_theta_max         69.6
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.5883(1)
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_goodness_of_fit_obs   'not available'
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     350
_refine_ls_number_reflns         2674
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(F) + 0.00107F^2^]'
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          2674
_reflns_number_total             3967
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    ab1160.cif
_[local]_cod_data_source_block   ab1160_structure_3_of_3
_[local]_cod_chemical_formula_sum_orig 'C26 H20 Cu1 N3 O6.5'
_cod_original_cell_volume        2266.3(2)
_cod_database_code               2003224
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-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
Cu .1411(1) .0228(1) .1471(1) .032(1)
N(1) .0752(3) -.0869(2) .1888(2) .028(1)
C(2) .1074(4) -.1682(2) .1716(2) .028(1)
C(3) .0529(4) -.2382(2) .2104(3) .034(1)
C(4) -.0362(4) -.2234(2) .2666(3) .037(1)
C(5) -.0678(4) -.1390(2) .2855(3) .038(1)
C(6) -.0112(4) -.0728(2) .2454(3) .031(1)
C(7) -.0366(4) .0215(2) .2625(3) .035(1)
O(71) -.1053(3) .0408(2) .3181(2) .052(1)
O(72) .0192(3) .0749(2) .2163(2) .041(1)
C(1) .2220(4) -.1857(2) .1202(2) .030(1)
O(11) .2079(3) -.2701(2) .0819(2) .036(1)
C(11) .0852(5) -.2860(3) .0130(3) .054(2)
C(12) .3550(4) -.1881(2) .1926(2) .030(1)
C(13) .4731(4) -.2080(3) .1630(3) .039(1)
C(14) .5923(4) -.2153(3) .2265(3) .046(1)
C(15) .6009(4) -.2023(3) .3211(3) .042(1)
C(16) .4855(4) -.1780(2) .3497(2) .036(1)
C(17) .3632(4) -.1723(2) .2862(2) .033(1)
O(18) .4803(3) -.1579(2) .4399(2) .047(1)
C(19) .6060(4) -.1385(3) .5010(3) .040(1)
C(20) .5778(4) -.0977(2) .5873(3) .036(1)
C(21) .6863(4) -.0790(2) .6597(2) .035(1)
N(22) .6746(3) -.0450(2) .7417(2) 0.37(1)
C(23) .5507(4) -.0286(3) .7531(3) .043(1)
C(24) .4371(4) -.0441(3) .6855(3) .045(1)
C(25) .4504(4) -.0792(3) .6005(3) .040(1)
N(1') .2172(3) -.0364(2) .0524(2) .033(1)
C(2') .2388(4) -.1210(2) .0434(2) .032(1)
C(3') .2862(5) -.1515(3) -.0336(3) .045(2)
C(4') .3161(5) -.0928(3) -.0968(3) .053(2)
C(5') .2964(5) -.0053(3) -.0860(3) .049(2)
C(6') .2450(4) .0212(2) -.0112(2) .037(1)
C(7') .2131(4) .1145(3) .0063(3) .042(1)
O(71') .2393(4) .1701(2) -.0462(2) .062(1)
O(72') .1575(3) .1264(2) .0756(2) .046(1)
O(W) -.1140(9) -.0176(6) .5023(6) .088(2)
H(3) .0784 -.2986 .1974 .03(1)
H(4) -.0779 -.2730 .2936 .06(1)
H(5) -.1307 -.1268 .3276 .06(1)
H(11A) .1014 -.3407 -.0191 .14(3)
H(11B) .0697 -.2374 -.0330 .13(3)
H(11C) .0045 -.2931 .0407 .12(3)
H(13) .4705 -.2169 .0952 .05(1)
H(14) .6754 -.2304 .2042 .011(2)
H(15) .6878 -.2102 .3670 .07(2)
H(17) .2803 -.1566 .3085 .04(1)
H(19A) .6587 -.1929 .5175 .04(1)
H(19B) .6582 -.0975 .4699 .04(1)
H(21) .7786 -.0915 .6500 .04(1)
H(23) .5399 -.0039 .8139 .04(1)
H(24) .3463 -.0304 .6971 .05(1)
H(25) .3694 -.0907 .5502 .03(1)
H(3') .2981 -.2149 -.0425 .05(1)
H(4') .3523 -.1137 -.1509 .07(2)
H(5') .3187 .0376 -.1312 .105(1)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Cu N(1') 91.80(10) yes
O(72) Cu N(1') 164.00(10) yes
O(72) Cu O(72') 94.60(10) yes
N(1) Cu O(72) 84.00(10) yes
N(1') Cu O(72') 84.70(10) yes
N(1) Cu O(72') 162.30(10) yes
N(22) Cu O(72') 96.50(10) yes
N(22) Cu O(72) 94.90(10) yes
N(22) Cu N(1) 101.20(10) yes
N(22) Cu N(1') 101.10(10) yes
C(2) C(1) O(11) 109.4(3) yes
O(11) C(1) C(12) 104.6(3) yes
C(2) C(1) C(12) 108.1(3) yes
C(2) C(1) C(2') 117.3(3) yes
O(11) C(1) C(2') 108.8(3) yes
C(12) C(1) C(2') 107.6(3) yes
N(1) C(2) C(1) 120.0(3) yes
C(1) C(2') N(1') 120.8(3) yes
O(71) C(7) O(72) 125.7(4) yes
O(71') C(7') O(72') 126.4(4) yes
Cu N(1) C(6) 111.2(2) no
Cu N(1) C(2) 129.5(2) no
C(2) N(1) C(6) 119.2(3) no
N(1) C(2) C(3) 121.1(3) no
C(3) C(2) C(1) 118.3(3) no
C(2) C(3) C(4) 119.4(3) no
C(3) C(4) C(5) 119.4(4) no
C(4) C(5) C(6) 118.6(4) no
N(1) C(6) C(5) 122.3(3) no
C(5) C(6) C(7) 123.1(4) no
N(1) C(6) C(7) 114.6(3) no
C(6) C(7) O(72) 115.0(3) no
C(6) C(7) O(71) 119.3(4) no
Cu O(72) C(7) 114.8(2) no
C(1) O(11) C(11) 115.6(3) no
C(1) C(12) C(17) 122.8(4) no
C(1) C(12) C(13) 118.8(3) no
C(13) C(12) C(17) 118.4(4) no
C(12) C(13) C(14) 120.2(4) no
C(13) C(14) C(15) 121.8(4) no
C(14) C(15) C(16) 117.9(4) no
C(15) C(16) O(18) 124.5(4) no
C(15) C(16) C(17) 120.8(4) no
C(17) C(16) O(18) 114.7(4) no
C(12) C(17) C(16) 120.7(4) no
C(16) O(18) C(19) 116.0(3) no
O(18) C(19) C(20) 108.1(3) no
C(19) C(20) C(25) 124.3(4) no
C(19) C(20) C(21) 118.0(4) no
C(21) C(20) C(25) 117.8(4) no
C(20) C(21) N(22) 123.9(4) no
C(21) N(22) C(23) 117.1(3) no
N(22) C(23) C(24) 123.3(4) no
C(23) C(24) C(25) 119.1(4) no
C(20) C(25) C(24) 118.8(4) no
Cu N(1') C(6') 110.8(2) no
Cu N(1') C(2') 128.8(2) no
C(2') N(1') C(6') 120.4(3) no
N(1') C(2') C(3') 120.1(3) no
C(1) C(2') C(3') 119.0(3) no
C(2') C(3') C(4') 119.2(4) no
C(3') C(4') C(5') 120.5(4) no
C(4') C(5') C(6') 118.2(4) no
N(1') C(6') C(5') 121.6(4) no
C(5') C(6') C(7') 123.5(4) no
N(1') C(6') C(7') 115.0(3) no
C(6') C(7') O(72') 114.9(3) no
C(6') C(7') O(71') 118.7(4) no
Cu O(72') C(7') 114.6(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N(1) 1.971(3) yes
Cu N(1') 1.960(3) yes
Cu O(72) 1.943(3) yes
Cu O(72') 1.945(3) yes
Cu N(22) 2.237(3) yes
N(1) O(72) 2.618(4) yes
N(1') O(72') 2.630(4) yes
N(1) N(1') 2.824(5) yes
O(72) O(72') 2.858(5) yes
N(22) N(1) 3.257(4) yes
N(22) N(1') 3.246(4) yes
N(22) O(72) 3.086(4) yes
N(22) O(72') 3.125(4) yes
C(2) C(3) 1.394(5) yes
C(2) C(1) 1.546(6) yes
C(7) O(71) 1.222(6) yes
C(7) O(72) 1.279(5) yes
C(1) O(11) 1.416(4) yes
C(1) C(12) 1.534(5) yes
C(1) C(2') 1.546(5) yes
C(2') C(3') 1.404(6) yes
C(7') O(71') 1.224(6) yes
C(7') O(72') 1.281(6) yes
N(1) C(2) 1.337(4) yes
N(1) C(6) 1.354(5) yes
C(3) C(4) 1.373(6) no
C(4) C(5) 1.387(6) no
C(5) C(6) 1.371(6) no
C(6) C(7) 1.511(5) no
C(14) C(15) 1.389(6) no
C(15) C(16) 1.385(6) no
C(16) C(17) 1.392(5) no
C(16) O(18) 1.375(5) no
O(18) C(19) 1.430(5) no
C(19) C(20) 1.499(6) no
C(20) C(21) 1.392(5) no
C(20) C(25) 1.385(6) no
C(21) N(22) 1.344(5) no
N(22) C(23) 1.335(6) no
C(23) C(24) 1.377(6) no
C(24) C(25) 1.394(6) no
N(1') C(2') 1.339(5) no
N(1') C(6') 1.365(5) no
O(11) C(11) 1.452(5) no
C(12) C(13) 1.401(6) no
C(12) C(17) 1.384(5) no
C(13) C(14) 1.370(5) no
C(3') C(4') 1.379(7) no
C(4') C(5') 1.383(7) no
C(5') C(6') 1.380(6) no
C(6') C(7') 1.512(6) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
C(3) O(72) 3.220(10) yes
C(4) O(72) 3.130(10) yes
O(71) C(24) 3.370(10) yes
O(72) C(21) 3.160(10) yes
O(11) C(25) 3.370(10) yes
C(17) N(22) 3.400(10) yes
C(19) O(71') 3.350(10) yes
N(22) C(17) 3.400(10) yes
C(23) N(1') 3.450(10) yes
C(24) O(71) 3.370(10) yes
C(7) O(W) 3.370(10) yes
C(19) O(W) 3.410(10) yes
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_publ_flag
O(11) C(1) C(2') C(3') -22.9(5) yes
O(11) C(1) C(2') N(1') 161.4(3) yes
C(3) C(2) C(1) O(11) 29.1(4) yes
N(1) C(2) C(1) O(11) -159.9(3) yes
N(1) C(2) C(1) C(12) 86.6(4) yes
C(3) C(2) C(1) C(12) -84.4(4) yes
C(12) C(1) C(2') C(3') 89.9(4) yes
C(12) C(1) C(2') N(1') -85.8(4) yes
C(11) O(11) C(1) C(12) 177.7(3) yes
O(11) C(1) C(12) C(13) 59.8(4) yes
O(16) O(18) C(19) C(20) 166.3(3) yes
O(18) C(19) C(20) C(21) 175.5(3) yes
C(19) C(20) C(21) N(22) -177.8(4) yes
_journal_paper_doi 10.1107/S010827019400853X