#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003224.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_2003224
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	385
_journal_page_last    	392
_publ_section_title
;
Complexation with Ligands Containing a Dipyridylmethane Unit. Structures of a
Free Ligand and Two Copper(II) Complexes
;
_chemical_formula_moiety    	'C26 H20 Cu1 N3 O6.5'
_chemical_formula_sum    	'C26 H20 Cu1 N3 O6.5'
_chemical_formula_weight    	1084.0
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'
_symmetry_space_group_name_H-M    	'P 1 21/c 1'
_cell_length_a    	10.2034(5)
_cell_length_b    	15.4648(13)
_cell_length_c    	14.7073(9)
_cell_angle_alpha    	90.
_cell_angle_beta    	102.40(1)
_cell_angle_gamma    	90.
_cell_volume    	2266.3(2)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.5883(1)
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	CuK\a
_diffrn_radiation_wavelength    	1.54183
_cell_measurement_reflns_used    	38
_cell_measurement_theta_min    	18.4
_cell_measurement_theta_max    	29.5
_exptl_absorpt_coefficient_mu    	1.688
_cell_measurement_temperature    	295
_exptl_crystal_description    	'irregular'
_exptl_crystal_size_max    	0.46
_exptl_crystal_size_mid    	0.24
_exptl_crystal_size_min    	0.19
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'blue'
_chemical_compound_source    	'Adolfsson et al. (1994)'
_diffrn_measurement_device    	'Siemens STOE/AED2'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'integration'
_exptl_absorpt_correction_T_min    	0.79
_exptl_absorpt_correction_T_max    	0.93
_diffrn_reflns_number    	4385
_reflns_number_total    	3967
_reflns_number_observed    	2674
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.0308
_diffrn_reflns_theta_max    	69.6
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	12
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	18
_diffrn_reflns_limit_l_min    	-17
_diffrn_reflns_limit_l_max    	17
_diffrn_standards_number    	5
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	<3
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.042
_refine_ls_wR_factor_obs    	0.059
_refine_ls_goodness_of_fit_obs    	'not available'
_refine_ls_number_reflns    	2674
_refine_ls_number_parameters    	350
_refine_ls_hydrogen_treatment    	'refU'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.00107F^2^]'
_refine_ls_shift/esd_max    	0.11
_refine_diff_density_max    	0.22
_refine_diff_density_min    	-0.25
_refine_ls_extinction_method    	?
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
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)