#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003222.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_2003222
loop_
_publ_author_name
'A. Ertan'
'I. Cs\"oregh'
'H. Adolfsson'
'C. Moberg'
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_issue                   3
_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    	'C16 H18 N2 O6'
_chemical_formula_sum    	'C16 H18 N2 O6'
_chemical_formula_weight    	334.3
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'
    #'1-x,y,z'
    #'1+x,1-y,z'
_symmetry_space_group_name_H-M    	'P 1 21/c 1'
_cell_length_a    	8.2341(5)
_cell_length_b    	9.7275(5)
_cell_length_c    	20.8316(12)
_cell_angle_alpha    	90.
_cell_angle_beta    	92.74(1)
_cell_angle_gamma    	90.
_cell_volume    	1666.6(2)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.3324(2)
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.54183
_cell_measurement_reflns_used    	61
_cell_measurement_theta_min    	19.8
_cell_measurement_theta_max    	34.8
_exptl_absorpt_coefficient_mu    	0.828
_cell_measurement_temperature    	295
_exptl_crystal_description    	'clean faces'
_exptl_crystal_size_max    	0.32
_exptl_crystal_size_mid    	0.21
_exptl_crystal_size_min    	0.12
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	'Moberg et al. (1991)'
_diffrn_measurement_device    	'Siemens STOE/AED2'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	3124
_reflns_number_total    	2919
_reflns_number_observed    	1900
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	'XX'
_diffrn_reflns_theta_max    	69.6
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	10
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	11
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	25
_diffrn_standards_number    	4
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	<5
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.043
_refine_ls_wR_factor_obs    	0.056
_refine_ls_goodness_of_fit_obs    	?
_refine_ls_number_reflns    	1900
_refine_ls_number_parameters    	231
_refine_ls_hydrogen_treatment    	'refU'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.00052F^2^]'
_refine_ls_shift/esd_max    	0.03
_refine_diff_density_max    	0.06
_refine_diff_density_min    	-0.10
_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
    N(1) .6184(2) 1.3054(2) .1294(1) 0.041(1)
    C(2) .7607(3) 1.2486(3) .1471(1) 0.042(1)
    C(3) .9082(3) 1.3119(3) .1354(1) 0.052(1)
    C(4) .9095(3) 1.4378(3) .1058(2) 0.058(1)
    C(5) .7612(3) 1.4991(3) .0880(1) 0.056(1)
    C(6) .6215(3) 1.4285(2) .1008(1) 0.045(1)
    C(7) .4601(3) 1.4900(3) .0803(1) 0.052(1)
    O(71) .4529(2) 1.6043(2) .0565(1) 0.067(1)
    O(72) .3284(2) 1.4188(2) .0894(1) 0.062(1)
    C(1) .7579(3) 1.1047(3) .1766(1) 0.046(1)
    O(11) .5958(2) 1.0834(2) .1967(1) 0.057(1)
    C(11) .5652(5) .9528(4) .2265(2) 0.082(1)
    C(12) .8833(4) 1.0910(3) .2333(1) 0.060(1)
    C(13) .8515(5) 1.1905(4) .2881(2) 0.082(1)
    O(W) .2934(1) 1.1788(1) .1473(1) 0.069(1)
    N(1') .9477(1) .9711(1) .1154(1) 0.042(1)
    C(2') .7926(1) 1.0056(1) .1217(1) 0.042(1)
    C(3') .6678(1) .9604(1) .0795(1) 0.051(1)
    C(4') .7041(3) .8756(3) .0293(1) 0.053(1)
    C(5') .8639(3) .8347(2) .0230(1) 0.047(1)
    C(6') .9808(3) .8851(2) .0670(1) 0.042(1)
    C(7') 1.1541(3) .8425(3) .0658(1) 0.047(1)
    O(71') 1.2655(2) .9046(2) .0919(1) 0.060(1)
    O(72') 1.1709(2) .7263(2) .0341(1) 0.068(1)
    H(3) 1.0238 1.2638 .1488 .06(1)
    H(4) 1.0194 1.4881 .0977 .08(1)
    H(5) .7599 1.5972 .0652 .08(1)
    H(72) .3404 1.3121 .1052 .11(1)
    H(111) .4444 .9490 .2294 .14(2)
    H(112) .6180 .9491 .2707 .12(2)
    H(113) .6023 .8723 .2008 .12(2)
    H(121) .9814 1.1053 .2197 .07(1)
    H(122) .8767 .9903 .2477 .07(1)
    H(131) .7434 1.1665 .3050 .10(1)
    H(132) .8506 1.2886 .2739 .10(1)
    H(133) .9384 1.1770 .3227 .13(2)
    H(1W) .2560 1.0994 .1353 .12(2)
    H(2W) .3970 1.1649 .1579 .10(1)
    H(3') .5472 .9959 .0854 .08(1)
    H(4') .6110 .8368 -.0060 .06(1)
    H(5') .8876 .7689 -.0141 .07(1)
    H(72') 1.2703 .6954 .0394 .09(1)
_cod_database_code 2003222