#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003372.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_2003372
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	608
_journal_page_last    	611
_publ_section_title    	
;
Structure of a Coordination Polymer Reminiscent of the Pleated Sheets Observed
in Polypeptides: Diaqua(2,2'-bipyridine-3,3'-dicarboxylato)copper(II)
;
_chemical_formula_sum    	'C12 H10 Cu N2 O6'
_chemical_formula_weight    	341.7
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'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	10.076(1)
_cell_length_b    	11.372(1)
_cell_length_c    	10.571(1)
_cell_angle_alpha    	90.0
_cell_angle_beta    	100.33(2)
_cell_angle_gamma    	90.0
_cell_volume    	1191.6(2)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.905
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'Mo K\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	12
_cell_measurement_theta_max    	21
_exptl_absorpt_coefficient_mu    	1.87
_cell_measurement_temperature    	293
_exptl_crystal_description    	'needle'
_exptl_crystal_size_max    	0.18
_exptl_crystal_size_mid    	0.16
_exptl_crystal_size_min    	0.15
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'pale blue'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Siemens R3m/V'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.635
_exptl_absorpt_correction_T_max    	0.718
_diffrn_reflns_number    	1777
_reflns_number_total    	1567
_reflns_number_observed    	1118
_reflns_observed_criterion    	I>=3\s(I)
_diffrn_reflns_av_R_equivalents    	0.017
_diffrn_reflns_theta_max    	22.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	10
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	12
_diffrn_reflns_limit_l_min    	-11
_diffrn_reflns_limit_l_max    	11
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	98
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	<1
_refine_ls_structure_factor_coef    	'F'
_refine_ls_R_factor_obs    	0.048
_refine_ls_wR_factor_obs    	0.045
_refine_ls_goodness_of_fit_obs    	1.47
_refine_ls_number_reflns    	1118
_refine_ls_number_parameters    	190
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/esd_max    	'<0.001'
_refine_diff_density_max    	0.24
_refine_diff_density_min    	-0.28
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'SHELXTL-Plus (Sheldrick, 1990)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Cu .0520(1) 1.0170(1) 1.2137(1) 0.0212(3)
    O1 .4026(4) .6754(3) 1.2222(4) 0.022(2)
    O2 .5402(4) .7107(3) 1.0802(5) 0.035(2)
    O3 .2759(4) .7694(4) .8509(4) 0.025(2)
    O4 .2650(4) .5816(3) .9074(4) 0.027(2)
    N1 .2300(5) 1.0095(4) 1.1431(5) 0.016(2)
    N2 .0345(5) .8558(4) 1.1296(5) 0.018(2)
    C1 -.0800(7) .7925(5) 1.1086(7) 0.022(3)
    C2 -.0910(7) .6896(5) 1.0382(6) 0.026(3)
    C3 .0150(7) .6555(5) .9840(7) 0.021(3)
    C4 .1358(7) .7215(5) 1.0017(6) 0.014(2)
    C5 .1451(6) .8189(5) 1.0833(6) 0.013(3)
    C6 .2643(7) .8972(5) 1.1187(6) 0.013(3)
    C7 .3988(7) .8637(5) 1.1302(7) 0.013(3)
    C8 .4941(6) .9545(5) 1.1463(6) 0.019(3)
    C9 .4568(7) 1.0698(5) 1.1591(7) 0.022(3)
    C10 .3237(6) 1.0945(5) 1.1621(6) 0.019(3)
    C11 .4524(7) .7383(5) 1.1419(7) 0.018(3)
    C12 .2372(6) .6900(5) .9143(6) 0.015(3)
    O1W .1184(4) .9361(4) 1.3990(3) 0.029(2)
    O2W -.1447(4) 1.0259(3) 1.2107(4) 0.020(2)
    H1 -.15573(69) .82003(48) 1.14394(68) ?
    H2 -.17160(68) .64298(51) 1.02877(62) ?
    H3 .00766(68) .58608(48) .93166(67) ?
    H8 .58738(61) .93595(47) 1.14828(62) ?
    H9 .52226(66) 1.13184(50) 1.16537(66) ?
    H10 .29767(60) 1.17363(46) 1.17762(64) ?
    H1W1 .07869(38) .88390(37) 1.43037(34) ?
    H2W1 .15864(38) .99021(37) 1.45850(34) ?
    H1W2 -.18346(39) 1.01438(35) 1.26772(39) ?
    H2W2 -.19237(39) 1.09587(35) 1.19430(39) ?