#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007011.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_7007011
loop_
_publ_author_name
'El Fallah, M. Salah'
'Badyine, Fatima'
'Vicente, Ramon'
'Escuer, Albert'
'Solans, Xavier'
'Font-Bardia, Mercè'
_publ_section_title
;
 Complementarity and countercomplementarity in polynuclear copper(II)
 complexes with R2NCH2CH(OH)CH2NR2 (R = H, CH3): crystal structures and
 magnetic study.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2934
_journal_page_last               2942
_journal_paper_doi               10.1039/b516392g
_journal_year                    2006
_chemical_formula_sum            'C9 H12 Cu2 N8 O3'
_chemical_formula_weight         407.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   '3 geom and 9 difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.65(2)
_cell_angle_beta                 76.55(3)
_cell_angle_gamma                74.36(3)
_cell_formula_units_Z            2
_cell_length_a                   8.184(5)
_cell_length_b                   8.792(2)
_cell_length_c                   10.887(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      9
_cell_volume                     719.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4143
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.983
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisme
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0878P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                3175
_reflns_number_total             4143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516392g.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007011
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.08146(4) 0.02543(5) 0.83250(3) 0.02898(12) Uani 1 1 d . . .
Cu2 Cu 0.48458(4) -0.13481(5) 0.66614(3) 0.02918(12) Uani 1 1 d . . .
O1 O 0.2440(3) -0.1232(3) 0.7396(2) 0.0301(4) Uani 1 1 d . . .
O2 O 0.4930(3) 0.0595(3) 0.7206(3) 0.0435(6) Uani 1 1 d . . .
O3 O 0.2608(3) 0.1043(3) 0.8747(2) 0.0401(6) Uani 1 1 d . . .
N1 N -0.0916(4) -0.0991(4) 0.8264(3) 0.0386(6) Uani 1 1 d . . .
N2 N 0.4576(4) -0.3044(5) 0.5834(4) 0.0439(8) Uani 1 1 d . . .
N3 N -0.4053(4) 0.6829(4) 0.8272(3) 0.0475(8) Uani 1 1 d . . .
N4 N -0.2376(6) 0.4541(4) 0.9563(4) 0.0610(11) Uani 1 1 d . . .
N5 N -0.0917(4) 0.1853(4) 0.9205(3) 0.0373(6) Uani 1 1 d . . .
N6 N 0.7124(4) -0.1272(4) 0.5502(3) 0.0455(8) Uani 1 1 d . . .
N7 N 0.9520(4) -0.2080(5) 0.3807(3) 0.0568(10) Uani 1 1 d . . .
N8 N 1.2037(6) -0.4320(6) 0.3962(4) 0.0782(15) Uani 1 1 d . . .
C1 C 0.0061(5) -0.2498(5) 0.7838(4) 0.0436(8) Uani 1 1 d . . .
C2 C 0.1659(4) -0.2161(4) 0.6908(4) 0.0373(7) Uani 1 1 d . . .
C3 C 0.3024(5) -0.3627(5) 0.6622(5) 0.0501(10) Uani 1 1 d . . .
C4 C 0.4085(4) 0.1214(4) 0.8152(3) 0.0323(6) Uani 1 1 d . . .
C5 C 0.4894(6) 0.2248(6) 0.8614(5) 0.0531(10) Uani 1 1 d . . .
H5A H 0.4011 0.2987 0.9061 0.080 Uiso 1 1 calc R . .
H5B H 0.5539 0.2840 0.7890 0.080 Uiso 1 1 calc R . .
H5C H 0.5653 0.1582 0.9187 0.080 Uiso 1 1 calc R . .
C6 C -0.3288(4) 0.5703(4) 0.8819(3) 0.0351(7) Uani 1 1 d . . .
C7 C -0.1647(4) 0.3151(4) 0.9296(3) 0.0333(6) Uani 1 1 d . . .
C8 C 0.8257(4) -0.1740(4) 0.4755(3) 0.0384(7) Uani 1 1 d . . .
C9 C 1.0818(5) -0.3325(5) 0.3957(3) 0.0466(9) Uani 1 1 d . . .
H1N H -0.170(7) -0.033(6) 0.779(5) 0.056(13) Uiso 1 1 d . . .
H1NA H -0.156(6) -0.131(6) 0.910(5) 0.061(14) Uiso 1 1 d . . .
H2N H 0.536(5) -0.378(5) 0.587(4) 0.027(9) Uiso 1 1 d . . .
H2NA H 0.461(7) -0.261(6) 0.502(6) 0.061(14) Uiso 1 1 d . . .
H1 H -0.073(6) -0.286(5) 0.741(4) 0.041(11) Uiso 1 1 d . . .
H1A H 0.046(6) -0.326(6) 0.861(5) 0.057(13) Uiso 1 1 d . . .
H2 H 0.128(5) -0.151(5) 0.602(4) 0.034(10) Uiso 1 1 d . . .
H3 H 0.274(6) -0.423(5) 0.607(5) 0.052(13) Uiso 1 1 d . . .
H3A H 0.340(6) -0.426(6) 0.746(5) 0.058(14) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N5 177.01(11) . . ?
O1 Cu1 O3 93.27(10) . . ?
N5 Cu1 O3 88.12(12) . . ?
O1 Cu1 N1 85.10(12) . . ?
N5 Cu1 N1 94.18(13) . . ?
O3 Cu1 N1 166.08(13) . . ?
O1 Cu2 O2 94.49(10) . . ?
O1 Cu2 N6 166.20(12) . . ?
O2 Cu2 N6 89.02(13) . . ?
O1 Cu2 N2 84.06(12) . . ?
O2 Cu2 N2 169.40(14) . . ?
N6 Cu2 N2 90.04(15) . . ?
O1 Cu2 N3 97.57(12) . 1_645 ?
O2 Cu2 N3 97.75(13) . 1_645 ?
N6 Cu2 N3 95.17(14) . 1_645 ?
N2 Cu2 N3 92.85(15) . 1_645 ?
C2 O1 Cu1 112.96(19) . . ?
C2 O1 Cu2 114.05(19) . . ?
Cu1 O1 Cu2 131.11(12) . . ?
C4 O2 Cu2 131.1(2) . . ?
C4 O3 Cu1 132.7(2) . . ?
C1 N1 Cu1 107.6(2) . . ?
C1 N1 H1N 118(3) . . ?
Cu1 N1 H1N 108(3) . . ?
C1 N1 H1NA 106(3) . . ?
Cu1 N1 H1NA 112(3) . . ?
H1N N1 H1NA 105(4) . . ?
C3 N2 Cu2 106.1(2) . . ?
C3 N2 H2N 107(3) . . ?
Cu2 N2 H2N 111(3) . . ?
C3 N2 H2NA 121(3) . . ?
Cu2 N2 H2NA 106(3) . . ?
H2N N2 H2NA 106(4) . . ?
C6 N3 Cu2 161.5(3) . 1_465 ?
C7 N4 C6 124.1(3) . . ?
C7 N5 Cu1 153.2(3) . . ?
C8 N6 Cu2 152.7(4) . . ?
C8 N7 C9 122.4(3) . . ?
N1 C1 C2 108.1(3) . . ?
N1 C1 H1 108(2) . . ?
C2 C1 H1 112(2) . . ?
N1 C1 H1A 107(3) . . ?
C2 C1 H1A 107(3) . . ?
H1 C1 H1A 116(4) . . ?
O1 C2 C3 106.9(3) . . ?
O1 C2 C1 109.8(3) . . ?
C3 C2 C1 115.4(4) . . ?
O1 C2 H2 110(2) . . ?
C3 C2 H2 107(2) . . ?
C1 C2 H2 108(2) . . ?
N2 C3 C2 107.0(4) . . ?
N2 C3 H3 104(3) . . ?
C2 C3 H3 115(3) . . ?
N2 C3 H3A 105(3) . . ?
C2 C3 H3A 108(3) . . ?
H3 C3 H3A 117(4) . . ?
O2 C4 O3 125.8(3) . . ?
O2 C4 C5 117.3(3) . . ?
O3 C4 C5 116.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N4 171.2(4) . . ?
N5 C7 N4 171.2(4) . . ?
N6 C8 N7 172.3(4) . . ?
N8 C9 N7 172.4(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.895(2) . ?
Cu1 N5 1.966(3) . ?
Cu1 O3 1.966(3) . ?
Cu1 N1 2.031(3) . ?
Cu2 O1 1.930(2) . ?
Cu2 O2 1.964(3) . ?
Cu2 N6 2.001(3) . ?
Cu2 N2 2.005(3) . ?
Cu2 N3 2.240(3) 1_645 ?
O1 C2 1.418(4) . ?
O2 C4 1.257(4) . ?
O3 C4 1.261(4) . ?
N1 C1 1.473(5) . ?
N1 H1N 0.90(5) . ?
N1 H1NA 0.96(5) . ?
N2 C3 1.496(6) . ?
N2 H2N 0.78(4) . ?
N2 H2NA 0.88(6) . ?
N3 C6 1.129(5) . ?
N3 Cu2 2.240(3) 1_465 ?
N4 C7 1.278(5) . ?
N4 C6 1.310(5) . ?
N5 C7 1.153(4) . ?
N6 C8 1.141(4) . ?
N7 C8 1.308(4) . ?
N7 C9 1.310(5) . ?
N8 C9 1.136(5) . ?
C1 C2 1.506(5) . ?
C1 H1 1.03(4) . ?
C1 H1A 0.99(5) . ?
C2 C3 1.506(5) . ?
C2 H2 1.07(4) . ?
C3 H3 0.99(5) . ?
C3 H3A 1.02(5) . ?
C4 C5 1.491(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
