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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009677.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_2009677
loop_
_publ_author_name
'Tahirov, T.H.'
'Lu, T.-H.'
'Shu, K.'
'Chung, C.-S.'
_publ_section_title
;
 A copper(II) complex of the deprotonated anion of
 (2R,10R)-N,N'-dialanylpropylenediamine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              710
_journal_page_last               712
_journal_paper_doi               10.1107/S0108270193010480
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Cu (C9 H18 N4 O2 ) (H2 O ) ] , 2H2 O'
_chemical_formula_sum            'C9 H24 Cu N4 O5'
_chemical_formula_weight         331.86
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ac'
_symmetry_space_group_name_H-M   'P 21 2 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.656(3)
_cell_length_b                   12.020(2)
_cell_length_c                   15.8900(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      6.33
_cell_volume                     1462.3(6)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2428
_diffrn_reflns_theta_max         29.9
_diffrn_standards_decay_%        +-0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.52
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'reddish violet'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       '0.48(2) (length in mm)'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   0.74
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1615
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.133
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1615
_reflns_number_total             2428
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            as1062.cif
_cod_data_source_block           as1062_structure_1_of_1
_cod_original_formula_sum        'C9 H24 Cu1 N4 O5'
_cod_database_code               2009677
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu 0.67671(11) 0.24621(9) 0.23119(4) 1.0
O(1) 0.6742(10) 0.5579(4) 0.3253(4) 1.0
O(2) 0.7507(8) -0.0618(4) 0.3243(4) 1.0
O(W1) 0.9884(7) 0.2475(6) 0.1890(3) 1.0
O(W2) 0.6861(12) -0.1365(5) 0.4856(4) 1.0
O(W3) 0.632(3) -0.3737(11) 0.4831(11) 0.6
O(W3') 0.784(3) -0.3511(15) 0.4749(14) 0.4
N(1) 0.6105(15) 0.3684(6) 0.1511(5) 1.0
N(2) 0.6924(11) 0.3675(5) 0.3119(5) 1.0
N(3) 0.6955(12) 0.1264(5) 0.3130(5) 1.0
N(4) 0.6439(13) 0.1170(5) 0.1521(4) 1.0
C(1) 0.7304(17) 0.5584(8) 0.1434(7) 1.0
C(2) 0.6182(10) 0.4781(6) 0.1896(5) 1.0
C(3) 0.6653(11) 0.4686(6) 0.2830(5) 1.0
C(4) 0.7244(17) 0.3542(8) 0.4016(6) 1.0
C(5) 0.8080(18) 0.2530(14) .4253(6) 0.6
C(5') 0.626(2) 0.254(2) 0.4347(9) 0.4
C(6) 0.6953(19) 0.1395(7) 0.4058(6) 1.0
C(7) 0.7248(11) 0.0271(6) 0.2834(5) 1.0
C(8) 0.7423(10) 0.0225(5) 0.1871(4) 1.0
C(9) 0.6847(16) -0.0883(6) 0.1496(5) 1.0
H(W11) 1.070 .302 .194 1.0
H(W12) 1.077 .198 .192 1.0
H(W21) .728 -.104 .432 1.0
H(W22) .651 -.222 .478 1.0
H(N11) .480 .356 .129 1.0
H(N12) .690 .369 .098 1.0
H(N41) .693 .138 .093 1.0
H(N42) .516 .097 .147 1.0
H(1) .768 .637 .174 1.0
H(2) .710 .585 .089 1.0
H(3) .846 .518 .141 1.0
H(4) .491 .510 .187 1.0
H(5) .874 .034 .172 1.0
H(6) .702 -.111 .083 1.0
H(7) .750 -.149 .179 1.0
H(8) .569 -.119 .166 1.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(W1) Cu N(1) 93.8(4) yes
O(W1) Cu N(2) 96.6(3) yes
O(W1) Cu N(3) 96.6(3) yes
O(W1) Cu N(4) 87.5(3) yes
N(1) Cu N(2) 83.4(3) yes
N(1) Cu N(3) 169.6(4) yes
N(1) Cu N(4) 97.9(3) yes
N(2) Cu N(3) 96.3(3) yes
N(2) Cu N(4) 175.7(4) yes
N(3) Cu N(4) 81.7(3) yes
Cu N(1) C(2) 112.7(5) yes
Cu N(2) C(3) 116.9(6) yes
Cu N(2) C(4) 125.0(5) yes
C(3) N(2) C(4) 118.1(7) yes
Cu N(3) C(6) 125.9(5) yes
Cu N(3) C(7) 116.7(6) yes
C(6) N(3) C(7) 117.2(7) yes
Cu N(4) C(8) 107.2(5) yes
N(1) C(2) C(1) 113.9(7) yes
N(1) C(2) C(3) 110.4(6) yes
C(1) C(2) C(3) 113.0(7) yes
O(1) C(3) N(2) 126.0(8) yes
O(1) C(3) C(2) 117.6(6) yes
N(2) C(3) C(2) 116.4(7) yes
N(2) C(4) C(5) 115.4(8) yes
N(2) C(4) C(5') 110.2(9) yes
C(4) C(5) C(6) 115.0(10) yes
C(4) C(5') C(6) 116.0(10) yes
N(3) C(6) C(5) 106.0(8) yes
N(3) C(6) C(5') 113.0(8) yes
O(2) C(7) N(3) 127.9(7) yes
O(2) C(7) C(8) 117.9(6) yes
N(3) C(7) C(8) 114.0(6) yes
N(4) C(8) C(7) 107.7(6) yes
N(4) C(8) C(9) 112.2(7) yes
C(7) C(8) C(9) 113.3(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O(W1) 2.479(5) yes
Cu N(1) 2.008(8) yes
Cu N(2) 1.946(7) yes
Cu N(3) 1.945(7) yes
Cu N(4) 2.014(7) yes
O(1) C(3) 1.269(9) yes
O(2) C(7) 1.267(9) yes
N(1) C(2) 1.460(10) yes
N(2) C(3) 1.315(9) yes
N(2) C(4) 1.460(10) yes
N(3) C(6) 1.480(10) yes
N(3) C(7) 1.303(9) yes
N(4) C(8) 1.470(10) yes
C(1) C(2) 1.490(10) yes
C(2) C(3) 1.530(10) yes
C(4) C(5) 1.43(2) yes
C(4) C(5') 1.51(3) yes
C(5) C(6) 1.64(2) yes
C(5') C(6) 1.55(3) yes
C(7) C(8) 1.540(10) yes
C(8) C(9) 1.520(10) yes
