#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003740.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_2003740
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1512
_journal_page_last     1514
_publ_section_title
;
Diaqua[N-(2-ethylphenyl)-N-(carboxymethyl)glycinato-N,O,O'']copper(II)
;
_chemical_formula_sum     'C12 H17 Cu N O6'
_chemical_formula_weight     334.8
_symmetry_cell_setting     monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
    'x,1/2-y,1/2+z'
    '-x,-1/2+y,-1/2-z'
_cell_length_a     12.430(3)
_cell_length_b     7.601(2)
_cell_length_c     15.219(5)
_cell_angle_alpha     90.0
_cell_angle_beta     108.10(4)
_cell_angle_gamma     90.0
_cell_volume     1366.8(7)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.627
_exptl_crystal_density_meas     1.639
_exptl_crystal_density_method     '?'
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     12.5
_cell_measurement_theta_max     17.5
_exptl_absorpt_coefficient_mu     1.623
_cell_measurement_temperature     294
_exptl_crystal_description     'prism'
_exptl_crystal_size_max     0.24
_exptl_crystal_size_mid     0.21
_exptl_crystal_size_min     0.18
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'blue'
_chemical_compound_source     ?
_diffrn_measurement_device     'Stoe-Siemens AED 2 diffractometer'
_diffrn_measurement_method     '\w/2\q'
_exptl_absorpt_correction_type     'empirical, \y scan'
_exptl_absorpt_correction_T_min     0.689
_exptl_absorpt_correction_T_max     0.747
_diffrn_reflns_number     6210
_reflns_number_total     2161
_reflns_number_observed     2033
_reflns_observed_criterion     F>4.0\s(F)
_diffrn_reflns_av_R_equivalents     0.0144
_diffrn_reflns_theta_max     32.5
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     150
_diffrn_standards_decay_%     0.0
_refine_ls_structure_factor_coef     'F'
_refine_ls_R_factor_obs     0.0315
_refine_ls_wR_factor_obs     0.0385
_refine_ls_wR_factor_all     0.0391
_refine_ls_goodness_of_fit_obs     1.22
_refine_ls_goodness_of_fit_all     ?
_refine_ls_number_reflns     2033
_refine_ls_number_parameters     210
_refine_ls_hydrogen_treatment     refU
_refine_ls_weighting_scheme     unit
_refine_ls_shift/esd_max     0.119
_refine_diff_density_max     0.26
_refine_diff_density_min     -0.35
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'IntTabIV, pp 55, 99 & 149'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
##    'DIF4 control program vers. 7 (Stoe & Cie, 1991a)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Cu(1) 0.1442(1) 0.1451(1) 0.1617(1) 0.025(1)
    O(3) 0.1392(2) 0.2967(3) 0.2616(1) 0.029(1)
    O(6) 0.1477(3) 0.3295(3) 0.0740(2) 0.044(1)
    O(4) 0.1201(2) 0.2797(3) 0.4012(2) 0.038(1)
    O(2) 0.1614(2) -0.0358(3) 0.0792(2) 0.037(1)
    O(7) -0.0458(2) 0.1247(3) 0.1200(2) 0.034(1)
    O(1) 0.1479(3) -0.3229(3) 0.0623(2) 0.043(1)
    N(1) 0.2073(2) -0.0411(3) 0.2633(2) 0.021(1)
    C(12) 0.1368(3) 0.2117(5) 0.3327(2) 0.025(1)
    C(2) 0.3916(3) -0.1489(5) 0.3725(2) 0.028(1)
    C(1) 0.3313(3) -0.0313(4) 0.3027(2) 0.023(1)
    C(9) 0.1682(3) -0.2088(4) 0.2126(2) 0.026(1)
    C(10) 0.1595(3) -0.1898(5) 0.1102(2) 0.028(1)
    C(11) 0.1490(3) 0.0122(4) 0.3319(2) 0.025(1)
    C(5) 0.5035(3) 0.1199(5) 0.3074(3) 0.042(2)
    C(3) 0.5091(3) -0.1242(5) 0.4064(3) 0.038(1)
    C(6) 0.3875(3) 0.0997(5) 0.2713(2) 0.031(1)
    C(4) 0.5643(3) 0.0073(6) 0.3755(3) 0.044(2)
    C(7) 0.3410(3) -0.2979(5) 0.4128(2) 0.035(1)
    C(8) 0.3786(4) -0.4789(5) 0.3887(3) 0.051(2)
    H(62) 0.1423(41) 0.3008(49) 0.0192(13) 0.075(17)
    H(61) 0.1340(38) 0.4383(18) 0.0731(26) 0.060(15)
    H(712) -0.0686(33) 0.0210(20) 0.1109(23) 0.045(13)
    H(711) -0.0656(35) 0.1784(40) 0.0697(14) 0.058(15)
    H(92) 0.2213 -0.3004 0.2398 0.028(9)
    H(91) 0.0952 -0.2389 0.2173 0.033(10)
    H(112) 0.0753 -0.0408 0.3153 0.031(10)
    H(111) 0.1929 -0.0271 0.3924 0.025(9)
    H(5) 0.5413 0.2118 0.2851 0.051(12)
    H(3) 0.5530 -0.2025 0.4534 0.049(12)
    H(6) 0.3452 0.1780 0.2236 0.038(11)
    H(4) 0.6449 0.0203 0.4012 0.052(12)
    H(71) 0.3644 -0.2855 0.4788 0.044(11)
    H(72) 0.2600 -0.2907 0.3888 0.034(10)
    H(81) 0.3484 -0.5641 0.4213 0.061(14)
    H(82) 0.4594 -0.4910 0.4064 0.054(13)
    H(83) 0.3468 -0.4978 0.3234 0.067(15)
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    Cu(1) 0.042(1) 0.004(1) 0.008(1) 0.018(1) 0.000(1) 0.016(1)
    O(3) 0.049(1) 0.003(1) 0.009(1) 0.021(1) -0.001(1) 0.017(1)
    O(6) 0.095(2) -0.005(1) 0.023(1) 0.020(1) 0.000(1) 0.022(1)
    O(4) 0.065(2) 0.009(1) 0.022(1) 0.032(1) 0.000(1) 0.023(1)
    O(2) 0.070(2) 0.008(1) 0.015(1) 0.023(1) 0.001(1) 0.020(1)
    O(7) 0.040(1) -0.004(1) 0.008(1) 0.032(2) -0.003(1) 0.029(1)
    O(1) 0.074(2) 0.002(1) 0.015(1) 0.023(1) -0.008(1) 0.030(1)
    N(1) 0.024(1) 0.000(1) 0.007(1) 0.020(1) -0.001(1) 0.018(1)
    C(12) 0.026(2) 0.002(1) 0.005(1) 0.027(2) -0.001(1) 0.021(2)
    C(2) 0.031(2) 0.002(2) 0.005(1) 0.025(2) -0.001(1) 0.023(2)
    C(1) 0.026(2) 0.001(1) 0.008(1) 0.023(2) -0.005(1) 0.020(2)
    C(9) 0.031(2) -0.002(1) 0.005(1) 0.021(2) -0.002(1) 0.024(2)
    C(10) 0.033(2) 0.005(1) 0.006(1) 0.025(2) -0.002(2) 0.024(2)
    C(11) 0.030(2) 0.001(1) 0.013(1) 0.025(2) 0.002(1) 0.023(2)
    C(5) 0.037(2) -0.010(2) 0.022(2) 0.041(2) -0.003(2) 0.053(2)
    C(3) 0.032(2) 0.007(2) 0.000(2) 0.039(2) -0.001(2) 0.036(2)
    C(6) 0.035(2) 0.000(2) 0.013(2) 0.029(2) 0.003(2) 0.032(2)
    C(4) 0.026(2) -0.004(2) 0.010(2) 0.051(3) -0.011(2) 0.054(3)
    C(7) 0.040(2) 0.000(2) 0.002(2) 0.032(2) 0.008(2) 0.025(2)
    C(8) 0.051(3) 0.005(2) 0.003(2) 0.030(2) 0.010(2) 0.060(3)
_cod_database_code 2003740