data_2003223
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_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    	'C21 H19 Cu1 N3 O6'
_chemical_formula_sum    	'C21 H19 Cu1 N3 O6'
_chemical_formula_weight    	472.9
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    	11.0497(6)
_cell_length_b    	13.1208(5)
_cell_length_c    	13.5252(5)
_cell_angle_alpha    	90.
_cell_angle_beta    	98.71(1)
_cell_angle_gamma    	90.
_cell_volume    	1938.3(2)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.6207(2)
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.54183
_cell_measurement_reflns_used    	52
_cell_measurement_theta_min    	13.2
_cell_measurement_theta_max    	28.7
_exptl_absorpt_coefficient_mu    	1.836
_cell_measurement_temperature    	295
_exptl_crystal_description    	'irregular'
_exptl_crystal_size_max    	0.59
_exptl_crystal_size_mid    	0.52
_exptl_crystal_size_min    	0.11
_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    	0.48
_exptl_absorpt_correction_T_max    	0.69
_diffrn_reflns_number    	3756
_reflns_number_total    	3381
_reflns_number_observed    	2687
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.0274
_diffrn_reflns_theta_max    	69.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	13
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	15
_diffrn_reflns_limit_l_min    	-16
_diffrn_reflns_limit_l_max    	16
_diffrn_standards_number    	5
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	<2
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.048
_refine_ls_wR_factor_obs    	0.071
_refine_ls_goodness_of_fit_obs    	'not available'
_refine_ls_number_reflns    	2687
_refine_ls_number_parameters    	301
_refine_ls_hydrogen_treatment    	'refU'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.00014F^2^]'
_refine_ls_shift/esd_max    	0.01
_refine_diff_density_max    	0.33
_refine_diff_density_min    	-0.12
_refine_ls_extinction_method    	'none'
_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 .2163(1) .0815(1) .3897(1) 0.033(1)
    O(W) .2112(3) -.0886(2) .4103(2) 0.042(1)
    N(1) .0970(3) .0999(2) .2677(2) 0.031(1)
    C(2) .1153(4) .0891(3) .1714(3) 0.032(1)
    C(3) .0218(4) .1148(4) .0941(3) 0.040(1)
    C(4) -.0870(4) .1536(4) .1164(3) 0.047(2)
    C(5) -.1036(4) .1645(4) .2157(3) 0.041(1)
    C(6) -.0098(4) .1349(3) .2886(3) 0.034(1)
    C(7) -.0191(4) .1383(4) .4000(3) 0.036(1)
    O(71) -.1176(3) .1599(3) .4252(2) 0.050(1)
    O(72) .0789(3) .1151(3) .4577(2) 0.044(1)
    C(1) .2325(4) .0378(3) .1495(2) 0.031(1)
    C(12) .2121(4) -.0784(3) .1593(3) 0.035(1)
    C(13) .3162(5) -.1443(4) .1361(4) 0.050(2)
    O(11) .2448(3) .0529(2) .0470(2) 0.035(1)
    C(11) .2615(4) .1562(3) .0138(3) 0.041(1)
    C(14) .2387(4) .1524(3) -.0988(3) 0.037(1)
    C(15) .3333(4) .1620(4) -.1528(3) 0.044(2)
    C(16) .3093(5) .1541(4) -.2568(4) 0.052(2)
    C(17) .1902(5) .1352(4) -.3004(3) 0.053(2)
    C(18) .1018(5) .1270(4) -.2407(3) 0.051(2)
    N(19) .1222(4) .1350(3) -.1403(3) 0.044(1)
    N(1') .3550(3) .0807(2) .3143(2) 0.029(1)
    C(2') .3537(4) .0662(3) .2156(3) 0.032(1)
    C(3') .4627(4) .0658(3) .1762(3) 0.040(1)
    C(4') .5718(4) .0812(3) .2388(3) 0.044(2)
    C(5') .5732(4) .0970(3) .3400(3) 0.040(1)
    C(6') .4629(4) .0970(3) .3749(3) 0.032(1)
    C(7') .4504(4) .1162(3) .4830(3) 0.036(1)
    O(71') .5417(3) .1372(3) .5437(2) 0.053(1)
    O(72') .3414(3) .1102(2) .5036(2) 0.042(1)
    H(1W) .2984 -.1062 .4271 0.12(3)
    H(2W) .1660 -.1144 .4649 0.10(2)
    H(3) .0364 .1068 .0234 0.05(1)
    H(4) -.1536 .1737 .0613 0.06(1)
    H(5) -.1814 .1931 .2336 0.04(1)
    H(12A) .1368 -.0976 .1123 0.04(1)
    H(12B) .1993 -.0928 .2296 0.05(1)
    H(13A) .2887 -.2170 .1292 0.06(2)
    H(13B) .3848 -.1381 .1931 0.06(2)
    H(13C) .3449 -.1218 .0729 0.08(2)
    H(11A) .2052 .2039 .0387 0.06(2)
    H(11B) .3475 .1850 .0376 0.08(2)
    H(15) .4147 .1775 -.1113 0.06(2)
    H(16) .3782 .1669 -.2995 0.06(2)
    H(17) .1644 .1232 -.3701 0.06(2)
    H(18) .0078 .1129 -.2652 0.10(3)
    H(3') .4607 .0470 .1047 0.05(1)
    H(4') .6504 .0809 .2107 0.04(2)
    H(5') .6518 .1082 .3860 0.05(1)