#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:42:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180092 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/38/7053864.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_7053864
loop_
_publ_author_name
'Sharma, Raj Pal'
'Saini, Anju'
'Venugopalan, Paloth'
'Ferretti, Valeria'
'Spizzo, Federico'
'Angeli, Celestino'
'Calzado, Carmen J.'
_publ_section_title
;
 Magnetic behaviour vs. structural changes in an isomeric series of
 binuclear copper(ii) complexes: an experimental and theoretical study
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              574
_journal_paper_doi               10.1039/c3nj01080e
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C28 H42 Cu2 N2 O12, 2(H2 O)'
_chemical_formula_sum            'C28 H46 Cu2 N2 O14'
_chemical_formula_weight         761.75
_chemical_name_systematic
;
bis(mu2-(2-hydroxyethylamino ethanolato)-bis(p-methoxybenzoate)-di copper(II)dihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.8580(8)
_cell_angle_beta                 92.3380(8)
_cell_angle_gamma                110.5400(13)
_cell_formula_units_Z            1
_cell_length_a                   7.60940(10)
_cell_length_b                   8.0937(2)
_cell_length_c                   14.6853(4)
_cell_measurement_reflns_used    13108
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.
_cell_measurement_theta_min      3.
_cell_volume                     818.68(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997); WINGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13108
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SORTAV (R.H. Blessing, Acta Crystallogr. 1995, A51, 33)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0339
_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)+(0.0506P)²+0.1310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                4206
_reflns_number_total             4747
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3nj01080e.txt
_cod_data_source_block           para
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7053864
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
Cu1 Cu 0.48795(2) 0.44447(2) 0.397731(11) 0.03085(7) Uani 1 1 d
O3 O 0.35183(15) 0.35821(15) 0.49779(8) 0.0333(2) Uani 1 1 d
O4 O 0.19973(19) 0.49428(19) 0.33133(10) 0.0455(3) Uani 1 1 d
O5 O 0.7045(2) 0.27683(19) 0.39629(11) 0.0492(3) Uani 1 1 d
O1 O 0.62714(18) 0.53964(18) 0.29975(9) 0.0420(3) Uani 1 1 d
O2 O 0.4467(2) 0.6579(2) 0.23219(12) 0.0583(4) Uani 1 1 d
O6 O 1.0981(2) 0.7840(3) -0.02556(11) 0.0653(4) Uani 1 1 d
O1W O 0.0405(2) 0.6978(2) 0.46274(13) 0.0520(3) Uani 1 1 d
N1 N 0.33043(18) 0.18750(17) 0.31554(9) 0.0335(3) Uani 1 1 d
C1 C 0.2205(2) 0.0810(2) 0.37898(12) 0.0408(3) Uani 1 1 d
C2 C 0.3093(2) 0.1686(2) 0.48187(12) 0.0376(3) Uani 1 1 d
C3 C 0.2034(3) 0.2018(3) 0.24056(12) 0.0433(4) Uani 1 1 d
C4 C 0.0884(3) 0.3170(3) 0.27624(17) 0.0515(4) Uani 1 1 d
C5 C 0.4612(3) 0.1041(2) 0.27006(13) 0.0419(3) Uani 1 1 d
C6 C 0.6085(3) 0.0974(3) 0.33942(15) 0.0460(4) Uani 1 1 d
C7 C 0.5915(2) 0.6204(2) 0.24097(12) 0.0379(3) Uani 1 1 d
C8 C 0.7354(2) 0.6689(2) 0.17471(12) 0.0378(3) Uani 1 1 d
C9 C 0.6932(3) 0.7328(4) 0.09961(16) 0.0604(6) Uani 1 1 d
C10 C 0.8184(4) 0.7702(4) 0.03445(17) 0.0663(6) Uani 1 1 d
C11 C 0.9870(3) 0.7451(3) 0.04366(13) 0.0468(4) Uani 1 1 d
C12 C 1.0345(2) 0.6847(2) 0.11942(13) 0.0407(3) Uani 1 1 d
C13 C 0.9071(2) 0.6473(2) 0.18412(12) 0.0381(3) Uani 1 1 d
C14 C 1.2810(4) 0.7772(4) -0.0156(2) 0.0700(7) Uani 1 1 d
H1 H 0.213(3) -0.041(3) 0.3548(16) 0.049(6) Uiso 1 1 d
H2 H 0.000(4) 0.264(3) 0.3187(18) 0.056(6) Uiso 1 1 d
H3 H 0.389(3) -0.010(4) 0.2318(18) 0.054(6) Uiso 1 1 d
H4 H 0.289(3) 0.265(3) 0.2002(16) 0.045(5) Uiso 1 1 d
H5 H 0.522(3) 0.176(3) 0.2323(17) 0.049(6) Uiso 1 1 d
H6 H 1.150(4) 0.666(4) 0.1306(18) 0.060(7) Uiso 1 1 d
H7 H 0.422(3) 0.140(3) 0.4921(16) 0.046(6) Uiso 1 1 d
H8 H 0.553(3) 0.019(3) 0.3732(15) 0.037(5) Uiso 1 1 d
H9 H 0.941(3) 0.605(3) 0.2373(17) 0.051(6) Uiso 1 1 d
H10 H 0.776(5) 0.808(5) -0.018(2) 0.098(11) Uiso 1 1 d
H11 H 0.582(5) 0.748(4) 0.096(2) 0.089(10) Uiso 1 1 d
H12 H 1.329(5) 0.823(5) -0.069(3) 0.108(12) Uiso 1 1 d
H13 H 1.354(5) 0.862(5) 0.044(3) 0.094(10) Uiso 1 1 d
H14 H 1.271(4) 0.648(5) -0.016(2) 0.086(10) Uiso 1 1 d
H15 H 0.088(3) 0.076(3) 0.3704(16) 0.047(5) Uiso 1 1 d
H16 H 0.223(3) 0.119(3) 0.5266(15) 0.039(5) Uiso 1 1 d
H17 H 0.114(3) 0.081(3) 0.2093(16) 0.049(6) Uiso 1 1 d
H18 H 0.020(4) 0.327(4) 0.2240(19) 0.059(7) Uiso 1 1 d
H19 H 0.260(4) 0.543(4) 0.299(2) 0.067(8) Uiso 1 1 d
H20 H 0.695(3) 0.052(3) 0.3026(17) 0.057(6) Uiso 1 1 d
H21 H 0.775(4) 0.280(3) 0.4291(18) 0.049(7) Uiso 1 1 d
H1W H -0.050(5) 0.655(5) 0.467(2) 0.073(10) Uiso 1 1 d
H2W H 0.061(4) 0.639(5) 0.417(2) 0.077(10) 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
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O3 Cu1 O3 82.97(5) 2_666 .
O3 Cu1 O1 95.36(5) 2_666 .
O3 Cu1 O1 178.06(5) . .
O3 Cu1 N1 161.70(5) 2_666 .
O3 Cu1 N1 84.50(5) . .
O1 Cu1 N1 97.35(5) . .
O3 Cu1 Cu1 41.52(3) 2_666 2_666
O3 Cu1 Cu1 41.45(3) . 2_666
O1 Cu1 Cu1 136.87(4) . 2_666
N1 Cu1 Cu1 124.69(4) . 2_666
C2 O3 Cu1 128.91(10) . 2_666
C2 O3 Cu1 109.11(9) . .
Cu1 O3 Cu1 97.03(5) 2_666 .
C4 O4 H19 107(2) . .
C6 O5 H21 111(2) . .
C7 O1 Cu1 132.29(11) . .
C11 O6 C14 117.80(19) . .
H1W O1W H2W 106(4) . .
C3 N1 C5 108.54(13) . .
C3 N1 C1 111.47(13) . .
C5 N1 C1 111.65(14) . .
C3 N1 Cu1 109.28(10) . .
C5 N1 Cu1 108.76(10) . .
C1 N1 Cu1 107.09(9) . .
N1 C1 C2 110.83(12) . .
N1 C1 H1 105.8(14) . .
C2 C1 H1 115.4(14) . .
N1 C1 H15 108.0(13) . .
C2 C1 H15 110.8(13) . .
H1 C1 H15 105.7(19) . .
O3 C2 C1 107.08(13) . .
O3 C2 H7 112.4(14) . .
C1 C2 H7 108.7(13) . .
O3 C2 H16 109.9(12) . .
C1 C2 H16 112.2(12) . .
H7 C2 H16 106.6(17) . .
N1 C3 C4 114.21(15) . .
N1 C3 H4 105.0(13) . .
C4 C3 H4 106.8(13) . .
N1 C3 H17 109.2(13) . .
C4 C3 H17 106.7(13) . .
H4 C3 H17 115.1(18) . .
O4 C4 C3 113.57(15) . .
O4 C4 H2 103.9(15) . .
C3 C4 H2 112.1(14) . .
O4 C4 H18 108.7(16) . .
C3 C4 H18 108.7(15) . .
H2 C4 H18 110(2) . .
N1 C5 C6 113.37(14) . .
N1 C5 H3 108.2(15) . .
C6 C5 H3 112.5(15) . .
N1 C5 H5 106.3(14) . .
C6 C5 H5 108.2(15) . .
H3 C5 H5 108(2) . .
O5 C6 C5 107.62(15) . .
O5 C6 H8 112.3(13) . .
C5 C6 H8 109.8(13) . .
O5 C6 H20 111.2(14) . .
C5 C6 H20 107.2(14) . .
H8 C6 H20 108.5(19) . .
O2 C7 O1 125.86(16) . .
O2 C7 C8 118.21(15) . .
O1 C7 C8 115.90(15) . .
C13 C8 C9 118.53(16) . .
C13 C8 C7 122.31(15) . .
C9 C8 C7 119.13(16) . .
C10 C9 C8 120.7(2) . .
C10 C9 H11 123(2) . .
C8 C9 H11 116(2) . .
C11 C10 C9 120.17(19) . .
C11 C10 H10 124(2) . .
C9 C10 H10 116(2) . .
O6 C11 C10 115.02(18) . .
O6 C11 C12 124.72(18) . .
C10 C11 C12 120.27(17) . .
C13 C12 C11 118.87(17) . .
C13 C12 H6 116.5(16) . .
C11 C12 H6 124.6(16) . .
C8 C13 C12 121.41(15) . .
C8 C13 H9 119.9(14) . .
C12 C13 H9 118.7(14) . .
O6 C14 H12 99(2) . .
O6 C14 H13 110(2) . .
H12 C14 H13 111(3) . .
O6 C14 H14 109.9(18) . .
H12 C14 H14 117(3) . .
H13 C14 H14 109(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.9446(11) 2_666
Cu1 O3 1.9475(11) .
Cu1 O1 1.9573(12) .
Cu1 N1 2.0578(13) .
Cu1 Cu1 2.9157(3) 2_666
O3 C2 1.4142(19) .
O3 Cu1 1.9446(11) 2_666
O4 C4 1.416(2) .
O4 H19 0.75(3) .
O5 C6 1.416(2) .
O5 H21 0.69(3) .
O1 C7 1.266(2) .
O2 C7 1.250(2) .
O6 C11 1.369(2) .
O6 C14 1.415(3) .
O1W H1W 0.67(3) .
O1W H2W 0.79(3) .
N1 C3 1.486(2) .
N1 C5 1.489(2) .
N1 C1 1.492(2) .
C1 C2 1.532(2) .
C1 H1 0.95(2) .
C1 H15 0.99(2) .
C2 H7 0.98(2) .
C2 H16 1.00(2) .
C3 C4 1.517(3) .
C3 H4 0.98(2) .
C3 H17 0.97(2) .
C4 H2 0.99(3) .
C4 H18 0.95(3) .
C5 C6 1.507(3) .
C5 H3 0.92(3) .
C5 H5 0.91(3) .
C6 H8 0.89(2) .
C6 H20 0.99(2) .
C7 C8 1.502(2) .
C8 C13 1.383(2) .
C8 C9 1.388(2) .
C9 C10 1.384(3) .
C9 H11 0.90(3) .
C10 C11 1.373(3) .
C10 H10 0.98(4) .
C11 C12 1.393(3) .
C12 C13 1.390(2) .
C12 H6 0.95(3) .
C13 H9 0.98(2) .
C14 H12 0.97(4) .
C14 H13 0.98(4) .
C14 H14 1.02(4) .
