#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009676.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009676
loop_
_publ_author_name
'Tahirov, T.H.'
'Lu, T.-H.'
'Shu, K.'
'Chung, C.-S.'
_publ_section_title
;
 A binuclear copper(II) complex of the deprotonated anion of
 N,N'-diglycylethylenediamine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              708
_journal_page_last               710
_journal_paper_doi               10.1107/S0108270193010479
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety
'[Cu (C6 H13 N4 O2 ) (H2 O ) ]2 , 2Cl O4 , 4H2 O'
_chemical_formula_sum            'C12 H38 Cl2 Cu2 N8 O18'
_chemical_formula_weight         780.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.630(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.3210(10)
_cell_length_b                   9.7860(10)
_cell_length_c                   20.803(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      18.49
_cell_measurement_theta_min      7.46
_cell_volume                     1490.3(3)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2358
_diffrn_reflns_theta_max         29.9
_diffrn_standards_decay_%        +-0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.70
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_correction_T_min  0.9272
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       'rectangular parallelepiped'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       '0.36(2) (length in mm)'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   0.64
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1424
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.041
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1424
_reflns_number_total             2358
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            as1061.cif
_cod_data_source_block           as1061_structure_1_of_1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009676
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2-y,1/2+z
-1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .35272(11) 0.74669(7) 0.10924(3)
Cl .5919(3) 0.06513(18) 0.20691(11)
O(1) .7749(6) 0.5102(4) 0.0582(2)
O(2) .3056(6) 0.9064(4) 0.0534(2)
O(3) .5081(10) 0.1314(6) 0.1545(3)
O(4) .7582(9) 0.1252(7) 0.2198(3)
O(5) .4859(13) 0.0788(7) 0.2627(4)
O(6) .6172(13) -0.0748(6) 0.1918(4)
O(W1) .1401(7) 0.6001(5) 0.0600(3)
O(W2) .9166(7) 0.2851(4) 0.1163(3)
O(W3) .2251(8) 0.3226(5) 0.2004(3)
N(1) .4288(7) 0.6054(4) 0.1740(2)
N(2) .5546(7) 0.6782(4) 0.0588(2)
N(3) .1546(7) 1.1069(4) 0.0459(3)
N(4) .1608(8) 0.8327(4) 0.1653(3)
C(1) .5669(10) 0.5158(6) 0.1448(3)
C(2) .6409(8) 0.5704(5) 0.0824(3)
C(3) .6201(9) 0.7343(5) -.0010(3)
C(4) .7618(9) 0.8470(5) 0.0127(3)
C(5) .1957(8) 0.9904(5) 0.0753(3)
C(6) .1025(9) 0.9646(5) 0.1382(3)
H(W11) .172 .526 .027
H(W12) .004 .621 .078
H(W21) .850 .355 .106
H(W22) .930 .247 .151
H(W31) .309 .241 .173
H(W32) .117 .320 .176
H(N11) .478 .647 .208
H(N12) .347 .538 .185
H(N3) .058 1.168 .067
H(N41) .064 .772 .163
H(N42) .202 .837 .201
H(1) .670 .484 .173
H(2) .511 .439 .124
H(3) .683 .663 -.037
H(4) .505 .788 -.023
H(5) .872 .808 .038
H(6) .683 .938 .033
H(7) .164 1.029 .165
H(8) -.023 .973 .131
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
O(2) Cu O(W1) . 96.7(2) yes
O(2) Cu N(1) . 170.4(2) yes
O(2) Cu N(2) . 94.9(2) yes
O(2) Cu N(4) . 83.8(2) yes
O(W1) Cu N(1) . 92.9(2) yes
O(W1) Cu N(2) . 93.3(2) yes
O(W1) Cu N(4) . 92.6(2) yes
N(1) Cu N(2) . 85.3(2) yes
N(1) Cu N(4) . 95.1(2) yes
N(2) Cu N(4) . 174.1(2) yes
O(3) Cl O(4) . 109.4(4) no
O(3) Cl O(5) . 110.9(5) no
O(3) Cl O(6) . 109.3(4) no
O(4) Cl O(5) . 107.0(5) no
O(4) Cl O(6) . 109.8(5) no
O(5) Cl O(6) . 110.4(6) no
Cu O(2) C(5) . 114.7(4) yes
Cu N(1) C(1) . 108.7(4) yes
Cu N(2) C(2) . 116.0(5) yes
Cu N(2) C(3) . 126.6(3) yes
C(2) N(2) C(3) . 117.4(6) yes
C(4) N(3) C(5) 2_675 124.2(6) yes
Cu N(4) C(6) . 110.2(5) yes
N(1) C(1) C(2) . 113.4(4) yes
O(1) C(2) N(2) . 126.8(7) yes
O(1) C(2) C(1) . 117.9(4) yes
N(2) C(2) C(1) . 115.3(6) yes
N(2) C(3) C(4) . 110.0(4) yes
N(3) C(4) C(3) 2_675 111.1(5) yes
O(2) C(5) N(3) . 123.0(7) yes
O(2) C(5) C(6) . 120.7(5) yes
N(3) C(5) C(6) . 116.3(6) yes
N(4) C(6) C(5) . 110.4(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O(2) . 1.975(3) yes
Cu O(W1) . 2.344(4) yes
Cu N(1) . 2.005(4) yes
Cu N(2) . 1.941(6) yes
Cu N(4) . 2.019(7) yes
Cl O(3) . 1.405(5) no
Cl O(4) . 1.375(6) no
Cl O(5) . 1.410(10) no
Cl O(6) . 1.418(6) no
O(1) C(2) . 1.254(9) yes
O(2) C(5) . 1.240(8) yes
N(1) C(1) . 1.474(9) yes
N(2) C(2) . 1.322(6) yes
N(2) C(3) . 1.446(9) yes
N(3) C(4) 2_675 1.440(10) yes
N(3) C(5) . 1.327(6) yes
N(4) C(6) . 1.470(6) yes
C(1) C(2) . 1.510(10) yes
C(3) C(4) . 1.538(8) yes
C(5) C(6) . 1.500(10) yes
