#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:03:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179877 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/73/7017362.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_7017362
loop_
_publ_author_name
'Botana, Luis'
'Ruiz, José'
'Seco, José Manuel'
'Mota, Antonio J.'
'Rodríguez-Diéguez, Antonio'
'Sillanpää, Reijo'
'Colacio, Enrique'
_publ_section_title
;
 Influence of the anions on the structure and magnetic properties of a
 series of bis(μ-diphenoxo)-bridged linear trinuclear copper(II)
 complexes: an experimental and theoretical study.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12462
_journal_page_last               12471
_journal_paper_doi               10.1039/c1dt11158b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C44 H72 Cu3 N6 O20'
_chemical_formula_weight         1195.70
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.331(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   8.264(5)
_cell_length_b                   22.967(5)
_cell_length_c                   14.420(5)
_cell_measurement_reflns_used    2460
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.62
_cell_volume                     2735(2)
_computing_cell_refinement       'Bruker smart'
_computing_data_collection       'Bruker smart'
_computing_data_reduction        'Bruker smart'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22457
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0790P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                2832
_reflns_number_total             4810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11158b.txt
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7017362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cu1 Cu 0.0000 0.0000 0.5000 0.0446(3) Uani 1 2 d S
Cu2 Cu 0.12883(8) -0.02337(3) 0.31441(4) 0.0470(2) Uani 1 1 d .
C1A C 0.0692(6) 0.0991(2) 0.3689(4) 0.0457(14) Uani 1 1 d .
C2A C 0.1338(7) 0.1470(3) 0.4172(4) 0.0505(15) Uani 1 1 d .
C3A C 0.0998(7) 0.2038(3) 0.3879(4) 0.0584(16) Uani 1 1 d .
H3A H 0.1418 0.2351 0.4220 0.070 Uiso 1 1 calc R
C4A C 0.0034(7) 0.2141(3) 0.3078(4) 0.0579(16) Uani 1 1 d .
C5A C -0.0543(7) 0.1665(3) 0.2564(4) 0.0584(16) Uani 1 1 d .
H5A H -0.1145 0.1727 0.2014 0.070 Uiso 1 1 calc R
C6A C -0.0231(7) 0.1094(2) 0.2862(4) 0.0487(14) Uani 1 1 d .
C7A C -0.0826(7) 0.0589(3) 0.2288(4) 0.0535(15) Uani 1 1 d .
H7A1 H -0.1430 0.0735 0.1746 0.064 Uiso 1 1 calc R
H7A2 H -0.1560 0.0359 0.2647 0.064 Uiso 1 1 calc R
C8A C -0.0137(8) -0.0240(3) 0.1301(4) 0.0665(18) Uani 1 1 d .
H8A1 H 0.0716 -0.0368 0.0905 0.080 Uiso 1 1 calc R
H8A2 H -0.0994 -0.0069 0.0910 0.080 Uiso 1 1 calc R
C9A C -0.0791(7) -0.0756(3) 0.1816(4) 0.0603(17) Uani 1 1 d .
H9A1 H -0.1733 -0.0640 0.2151 0.072 Uiso 1 1 calc R
H9A2 H -0.1114 -0.1060 0.1380 0.072 Uiso 1 1 calc R
C10A C -0.0253(7) -0.1378(3) 0.3154(4) 0.0564(16) Uani 1 1 d .
H10A H -0.0680 -0.1716 0.2823 0.068 Uiso 1 1 calc R
H10B H -0.1152 -0.1181 0.3431 0.068 Uiso 1 1 calc R
C11A C 0.0937(7) -0.1579(2) 0.3919(4) 0.0489(14) Uani 1 1 d .
C12A C 0.1329(8) -0.2171(3) 0.4022(4) 0.0600(16) Uani 1 1 d .
H12A H 0.0884 -0.2441 0.3604 0.072 Uiso 1 1 calc R
C13A C 0.2361(8) -0.2358(3) 0.4731(5) 0.0652(18) Uani 1 1 d .
C14A C 0.3020(7) -0.1944(3) 0.5343(4) 0.0580(16) Uani 1 1 d .
H14A H 0.3710 -0.2067 0.5830 0.070 Uiso 1 1 calc R
C15A C 0.2680(7) -0.1355(2) 0.5248(4) 0.0491(14) Uani 1 1 d .
C16A C 0.1601(6) -0.1170(2) 0.4525(4) 0.0443(13) Uani 1 1 d .
C17A C -0.0397(9) 0.2757(3) 0.2767(5) 0.084(2) Uani 1 1 d .
H17A H 0.0139 0.2845 0.2205 0.127 Uiso 1 1 calc R
H17B H -0.0053 0.3028 0.3242 0.127 Uiso 1 1 calc R
H17C H -0.1547 0.2787 0.2657 0.127 Uiso 1 1 calc R
C18A C 0.2827(9) -0.3000(3) 0.4833(5) 0.090(2) Uani 1 1 d .
H18A H 0.2089 -0.3234 0.4461 0.135 Uiso 1 1 calc R
H18B H 0.2776 -0.3114 0.5472 0.135 Uiso 1 1 calc R
H18C H 0.3908 -0.3056 0.4631 0.135 Uiso 1 1 calc R
C21A C 0.3091(8) 0.1815(3) 0.5439(4) 0.0715(19) Uani 1 1 d .
H21A H 0.3673 0.2051 0.5017 0.107 Uiso 1 1 calc R
H21B H 0.3830 0.1661 0.5909 0.107 Uiso 1 1 calc R
H21C H 0.2285 0.2047 0.5726 0.107 Uiso 1 1 calc R
C31A C 0.1750(8) 0.0566(3) 0.1507(4) 0.0689(18) Uani 1 1 d .
H31A H 0.1252 0.0752 0.0973 0.103 Uiso 1 1 calc R
H31B H 0.2617 0.0321 0.1318 0.103 Uiso 1 1 calc R
H31C H 0.2171 0.0857 0.1930 0.103 Uiso 1 1 calc R
C32A C 0.1770(8) -0.1297(3) 0.1997(4) 0.0686(18) Uani 1 1 d .
H32A H 0.1294 -0.1622 0.1668 0.103 Uiso 1 1 calc R
H32B H 0.2570 -0.1436 0.2446 0.103 Uiso 1 1 calc R
H32C H 0.2274 -0.1042 0.1567 0.103 Uiso 1 1 calc R
C41A C 0.4377(8) -0.1095(3) 0.6578(4) 0.0675(18) Uani 1 1 d .
H41A H 0.3818 -0.1355 0.6978 0.101 Uiso 1 1 calc R
H41B H 0.4719 -0.0756 0.6922 0.101 Uiso 1 1 calc R
H41C H 0.5307 -0.1289 0.6346 0.101 Uiso 1 1 calc R
N1A N 0.0517(6) 0.0205(2) 0.1978(3) 0.0520(12) Uani 1 1 d .
N1B N 0.6346(14) 0.1199(6) 0.0392(7) 0.152(5) Uani 1 1 d D
N2A N 0.0496(6) -0.09757(19) 0.2477(3) 0.0508(12) Uani 1 1 d .
O1A O 0.0985(4) 0.04369(16) 0.3991(2) 0.0481(9) Uani 1 1 d .
O2A O 0.2318(5) 0.13433(16) 0.4942(3) 0.0554(10) Uani 1 1 d .
O2B O 0.6944(18) 0.1622(5) 0.0209(8) 0.259(7) Uani 1 1 d D
O2W O 0.3898(6) -0.0310(2) 0.2985(3) 0.0724(13) Uani 1 1 d D
O3A O 0.1289(4) -0.05887(15) 0.4396(2) 0.0478(9) Uani 1 1 d .
O3C O 0.5675(13) 0.1202(6) 0.1061(7) 0.261(7) Uani 1 1 d D
O3W O 0.5482(7) -0.0229(3) 0.1328(4) 0.0980(18) Uani 1 1 d D
O4A O 0.3313(5) -0.09259(17) 0.5816(3) 0.0598(11) Uani 1 1 d .
O4B O 0.6789(11) 0.0746(4) 0.0117(6) 0.164(3) Uani 1 1 d D
O1W O 0.3264(9) 0.0294(3) 0.5809(4) 0.1023(18) Uani 1 1 d D
H21W H 0.467(6) -0.032(3) 0.344(3) 0.07(2) Uiso 1 1 d D
H11W H 0.411(5) 0.0222(19) 0.535(3) 0.021(13) Uiso 1 1 d .
H22W H 0.436(8) -0.034(3) 0.242(3) 0.09(3) Uiso 1 1 d D
H31W H 0.528(18) -0.053(4) 0.092(8) 0.26(9) Uiso 1 1 d D
H32W H 0.441(14) -0.008(5) 0.114(8) 0.19(5) Uiso 1 1 d .
H12W H 0.26(2) -0.002(6) 0.572(16) 0.45(14) Uiso 1 1 d 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'
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'
Cu Cu 0.3201 1.2651 '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
O3A Cu1 O3A 180.000(1) 3_556 .
O3A Cu1 O1A 76.93(15) 3_556 3_556
O3A Cu1 O1A 103.07(15) . 3_556
O3A Cu1 O1A 103.07(15) 3_556 .
O3A Cu1 O1A 76.93(15) . .
O1A Cu1 O1A 180.000(1) 3_556 .
O3A Cu1 Cu2 41.35(10) 3_556 3_556
O3A Cu1 Cu2 138.65(10) . 3_556
O1A Cu1 Cu2 41.62(10) 3_556 3_556
O1A Cu1 Cu2 138.38(10) . 3_556
O3A Cu1 Cu2 138.65(10) 3_556 .
O3A Cu1 Cu2 41.35(10) . .
O1A Cu1 Cu2 138.38(10) 3_556 .
O1A Cu1 Cu2 41.62(10) . .
Cu2 Cu1 Cu2 180.0 3_556 .
O3A Cu2 O1A 75.78(14) . .
O3A Cu2 N1A 160.57(17) . .
O1A Cu2 N1A 94.64(17) . .
O3A Cu2 N2A 94.22(16) . .
O1A Cu2 N2A 152.35(17) . .
N1A Cu2 N2A 86.60(18) . .
O3A Cu2 O2W 95.68(16) . .
O1A Cu2 O2W 106.06(17) . .
N1A Cu2 O2W 103.27(19) . .
N2A Cu2 O2W 100.48(19) . .
O3A Cu2 Cu1 40.51(10) . .
O1A Cu2 Cu1 41.18(10) . .
N1A Cu2 Cu1 122.85(13) . .
N2A Cu2 Cu1 116.95(13) . .
O2W Cu2 Cu1 120.06(13) . .
O1A C1A C2A 121.1(5) . .
O1A C1A C6A 120.6(5) . .
C2A C1A C6A 118.3(5) . .
O2A C2A C3A 123.1(5) . .
O2A C2A C1A 115.8(5) . .
C3A C2A C1A 121.1(6) . .
C4A C3A C2A 120.7(6) . .
C5A C4A C3A 118.6(5) . .
C5A C4A C17A 120.1(6) . .
C3A C4A C17A 121.3(6) . .
C4A C5A C6A 121.1(6) . .
C5A C6A C1A 120.1(5) . .
C5A C6A C7A 120.3(5) . .
C1A C6A C7A 119.6(5) . .
C6A C7A N1A 113.0(5) . .
N1A C8A C9A 110.0(4) . .
N2A C9A C8A 108.7(5) . .
N2A C10A C11A 112.9(5) . .
C16A C11A C12A 120.5(5) . .
C16A C11A C10A 118.7(5) . .
C12A C11A C10A 120.8(5) . .
C13A C12A C11A 121.0(6) . .
C12A C13A C14A 118.3(6) . .
C12A C13A C18A 121.2(6) . .
C14A C13A C18A 120.4(6) . .
C15A C14A C13A 122.1(6) . .
O4A C15A C14A 124.9(5) . .
O4A C15A C16A 116.1(5) . .
C14A C15A C16A 119.1(6) . .
O3A C16A C11A 120.6(5) . .
O3A C16A C15A 120.2(5) . .
C11A C16A C15A 119.1(5) . .
C31A N1A C8A 108.5(4) . .
C31A N1A C7A 109.5(5) . .
C8A N1A C7A 110.1(4) . .
C31A N1A Cu2 116.8(4) . .
C8A N1A Cu2 107.0(3) . .
C7A N1A Cu2 104.7(3) . .
O2B N1B O3C 115.5(16) . .
O2B N1B O4B 122.5(13) . .
O3C N1B O4B 117.5(14) . .
C32A N2A C9A 111.9(5) . .
C32A N2A C10A 108.5(4) . .
C9A N2A C10A 108.9(4) . .
C32A N2A Cu2 114.4(4) . .
C9A N2A Cu2 103.0(3) . .
C10A N2A Cu2 109.9(3) . .
C1A O1A Cu1 129.6(3) . .
C1A O1A Cu2 123.5(3) . .
Cu1 O1A Cu2 97.20(16) . .
C2A O2A C21A 118.5(5) . .
C16A O3A Cu1 136.0(3) . .
C16A O3A Cu2 121.1(3) . .
Cu1 O3A Cu2 98.15(15) . .
C15A O4A C41A 118.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3A 1.948(3) 3_556
Cu1 O3A 1.948(3) .
Cu1 O1A 1.970(3) 3_556
Cu1 O1A 1.970(4) .
Cu1 Cu2 2.9691(11) 3_556
Cu1 Cu2 2.9691(11) .
Cu2 O3A 1.981(3) .
Cu2 O1A 1.988(4) .
Cu2 N1A 2.040(5) .
Cu2 N2A 2.051(4) .
Cu2 O2W 2.185(5) .
C1A O1A 1.364(6) .
C1A C2A 1.397(8) .
C1A C6A 1.409(7) .
C2A O2A 1.378(6) .
C2A C3A 1.396(8) .
C3A C4A 1.396(8) .
C4A C5A 1.395(8) .
C4A C17A 1.523(8) .
C5A C6A 1.400(8) .
C6A C7A 1.495(7) .
C7A N1A 1.501(7) .
C8A N1A 1.500(7) .
C8A C9A 1.509(8) .
C9A N2A 1.488(7) .
C10A N2A 1.495(7) .
C10A C11A 1.520(7) .
C11A C16A 1.381(7) .
C11A C12A 1.404(8) .
C12A C13A 1.372(8) .
C13A C14A 1.392(8) .
C13A C18A 1.531(8) .
C14A C15A 1.386(8) .
C15A O4A 1.372(6) .
C15A C16A 1.410(7) .
C16A O3A 1.372(6) .
C21A O2A 1.435(6) .
C31A N1A 1.498(7) .
C32A N2A 1.481(7) .
C41A O4A 1.433(7) .
N1B O2B 1.125(13) .
N1B O3C 1.132(11) .
N1B O4B 1.177(11) .
