#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:03:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179877 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/73/7017359.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_7017359
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            'C46 H72 B2 Cu3 F8 N4 O12'
_chemical_formula_weight         1237.32
_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                 106.495(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   10.468(5)
_cell_length_b                   17.721(5)
_cell_length_c                   15.264(5)
_cell_measurement_reflns_used    3261
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.33
_cell_volume                     2715.0(18)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14338
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0720P)²+1.0587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                3377
_reflns_number_total             4779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11158b.txt
_cod_data_source_block           compound1
_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_cell_volume        2715.0(17)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7017359
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 0.0000 0.03831(19) Uani 1 2 d S
Cu2 Cu -0.16786(4) -0.00249(2) -0.18911(3) 0.04100(18) Uani 1 1 d .
C1A C -0.2644(3) 0.08389(19) -0.0567(2) 0.0399(8) Uani 1 1 d .
C2A C -0.3275(3) 0.0771(2) 0.0125(2) 0.0435(9) Uani 1 1 d .
C3A C -0.4108(4) 0.1334(2) 0.0259(3) 0.0557(10) Uani 1 1 d .
H3A H -0.4493 0.1290 0.0735 0.067 Uiso 1 1 calc R
C4A C -0.4386(4) 0.1966(2) -0.0299(3) 0.0623(11) Uani 1 1 d .
C5A C -0.3804(4) 0.2010(2) -0.1003(3) 0.0549(10) Uani 1 1 d .
H5A H -0.4002 0.2420 -0.1399 0.066 Uiso 1 1 calc R
C6A C -0.2932(4) 0.1462(2) -0.1139(2) 0.0468(9) Uani 1 1 d .
C7A C -0.2316(4) 0.1535(2) -0.1911(2) 0.0535(10) Uani 1 1 d .
H7A1 H -0.1355 0.1567 -0.1663 0.064 Uiso 1 1 calc R
H7A2 H -0.2622 0.1999 -0.2240 0.064 Uiso 1 1 calc R
C8A C -0.2154(6) 0.1007(3) -0.3369(3) 0.0884(17) Uani 1 1 d .
H8A1 H -0.2787 0.0799 -0.3907 0.106 Uiso 1 1 calc R
H8A2 H -0.2087 0.1545 -0.3464 0.106 Uiso 1 1 calc R
C9A C -0.0895(5) 0.0669(3) -0.3261(4) 0.0877(17) Uani 1 1 d .
H9A1 H -0.0219 0.0957 -0.2822 0.105 Uiso 1 1 calc R
H9A2 H -0.0684 0.0680 -0.3840 0.105 Uiso 1 1 calc R
C10A C 0.0548(4) -0.0370(2) -0.2568(3) 0.0546(10) Uani 1 1 d .
H10A H 0.1009 0.0011 -0.2138 0.066 Uiso 1 1 calc R
H10B H 0.0949 -0.0381 -0.3068 0.066 Uiso 1 1 calc R
C11A C 0.0753(4) -0.1124(2) -0.2101(2) 0.0464(9) Uani 1 1 d .
C12A C 0.1465(4) -0.1695(2) -0.2380(3) 0.0565(10) Uani 1 1 d .
H12A H 0.1779 -0.1613 -0.2884 0.068 Uiso 1 1 calc R
C13A C 0.1715(4) -0.2377(2) -0.1929(3) 0.0587(11) Uani 1 1 d .
C14A C 0.1212(4) -0.2497(2) -0.1192(3) 0.0553(10) Uani 1 1 d .
H14A H 0.1363 -0.2957 -0.0886 0.066 Uiso 1 1 calc R
C15A C 0.0489(4) -0.1942(2) -0.0903(2) 0.0481(9) Uani 1 1 d .
C16A C 0.0270(3) -0.1238(2) -0.1344(2) 0.0437(9) Uani 1 1 d .
C17A C -0.5297(6) 0.2582(3) -0.0137(4) 0.0990(19) Uani 1 1 d .
H17A H -0.5131 0.3041 -0.0421 0.149 Uiso 1 1 calc R
H17B H -0.5128 0.2663 0.0508 0.149 Uiso 1 1 calc R
H17C H -0.6208 0.2434 -0.0394 0.149 Uiso 1 1 calc R
C18A C 0.2494(5) -0.2981(3) -0.2240(4) 0.0864(15) Uani 1 1 d .
H18A H 0.2752 -0.3362 -0.1777 0.130 Uiso 1 1 calc R
H18B H 0.3276 -0.2764 -0.2348 0.130 Uiso 1 1 calc R
H18C H 0.1952 -0.3204 -0.2795 0.130 Uiso 1 1 calc R
C21A C -0.3735(4) 0.0002(2) 0.1291(3) 0.0603(12) Uani 1 1 d .
H21A H -0.3482 0.0388 0.1749 0.090 Uiso 1 1 calc R
H21B H -0.3514 -0.0484 0.1572 0.090 Uiso 1 1 calc R
H21C H -0.4677 0.0028 0.1004 0.090 Uiso 1 1 calc R
C31A C -0.4120(5) 0.0796(3) -0.2897(3) 0.0798(15) Uani 1 1 d .
H31A H -0.4509 0.1256 -0.3186 0.120 Uiso 1 1 calc R
H31B H -0.4464 0.0687 -0.2391 0.120 Uiso 1 1 calc R
H31C H -0.4337 0.0390 -0.3330 0.120 Uiso 1 1 calc R
C32A C -0.1556(5) -0.0681(4) -0.3652(3) 0.099(2) Uani 1 1 d .
H32A H -0.1095 -0.0703 -0.4112 0.148 Uiso 1 1 calc R
H32B H -0.2455 -0.0515 -0.3922 0.148 Uiso 1 1 calc R
H32C H -0.1564 -0.1173 -0.3390 0.148 Uiso 1 1 calc R
C41A C 0.0090(5) -0.2739(2) 0.0265(3) 0.0746(14) Uani 1 1 d .
H41A H -0.0310 -0.3124 -0.0169 0.112 Uiso 1 1 calc R
H41B H -0.0344 -0.2724 0.0740 0.112 Uiso 1 1 calc R
H41C H 0.1019 -0.2849 0.0525 0.112 Uiso 1 1 calc R
B1B B -0.6661(6) -0.0587(5) -0.4003(4) 0.0840(19) Uani 1 1 d .
N1A N -0.2655(3) 0.08822(18) -0.2564(2) 0.0551(9) Uani 1 1 d .
N2A N -0.0872(4) -0.0147(2) -0.2932(2) 0.0572(9) Uani 1 1 d .
O1A O -0.1815(2) 0.02864(14) -0.06911(15) 0.0430(6) Uani 1 1 d .
O1M O -0.3347(4) -0.0889(2) -0.2247(3) 0.0961(15) Uani 1 1 d .
O2A O -0.3035(3) 0.01107(14) 0.06184(17) 0.0508(7) Uani 1 1 d .
O1W O 0.1000(4) 0.0968(2) -0.0835(2) 0.0712(10) Uiso 1 1 d D
O3A O -0.0421(2) -0.06948(13) -0.10545(14) 0.0428(6) Uani 1 1 d .
O4A O -0.0049(2) -0.20278(15) -0.01838(17) 0.0556(7) Uani 1 1 d .
F2B F -0.7707(4) -0.0996(3) -0.4446(2) 0.1531(18) Uani 1 1 d .
F3B F -0.7077(5) 0.0086(3) -0.3757(4) 0.1623(19) Uani 1 1 d .
F4B F -0.5987(4) -0.0914(3) -0.3221(2) 0.1404(15) Uani 1 1 d .
F4C F -0.5845(4) -0.0466(3) -0.4528(2) 0.1352(15) Uani 1 1 d .
C1M C -0.3312(5) -0.1543(3) -0.1752(4) 0.0997(19) Uani 1 1 d .
H1M1 H -0.2455 -0.1778 -0.1648 0.150 Uiso 1 1 calc R
H1M2 H -0.3992 -0.1882 -0.2086 0.150 Uiso 1 1 calc R
H1M3 H -0.3464 -0.1425 -0.1176 0.150 Uiso 1 1 calc R
H1M H -0.393(5) -0.087(3) -0.261(3) 0.071(18) Uiso 1 1 d .
H12W H 0.165(4) 0.102(2) -0.073(3) 0.050(12) Uiso 1 1 d .
H11W H 0.084(7) 0.132(3) -0.044(4) 0.15(3) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
O1A Cu1 O1A 180.00(19) . 3
O1A Cu1 O3A 103.59(10) . 3
O1A Cu1 O3A 76.41(10) 3 3
O1A Cu1 O3A 76.41(10) . .
O1A Cu1 O3A 103.59(10) 3 .
O3A Cu1 O3A 180.00(13) 3 .
O1A Cu1 Cu2 138.30(7) . 3
O1A Cu1 Cu2 41.70(7) 3 3
O3A Cu1 Cu2 41.67(7) 3 3
O3A Cu1 Cu2 138.33(7) . 3
O1A Cu1 Cu2 41.70(7) . .
O1A Cu1 Cu2 138.30(7) 3 .
O3A Cu1 Cu2 138.33(7) 3 .
O3A Cu1 Cu2 41.67(7) . .
Cu2 Cu1 Cu2 180.0 3 .
O3A Cu2 O1A 76.96(10) . .
O3A Cu2 N2A 95.44(12) . .
O1A Cu2 N2A 158.19(13) . .
O3A Cu2 N1A 164.72(12) . .
O1A Cu2 N1A 95.20(11) . .
N2A Cu2 N1A 87.09(13) . .
O3A Cu2 O1M 94.39(13) . .
O1A Cu2 O1M 99.13(14) . .
N2A Cu2 O1M 101.83(16) . .
N1A Cu2 O1M 99.85(15) . .
O3A Cu2 Cu1 42.20(7) . .
O1A Cu2 Cu1 41.80(7) . .
N2A Cu2 Cu1 120.82(10) . .
N1A Cu2 Cu1 124.42(9) . .
O1M Cu2 Cu1 116.93(11) . .
O1A C1A C6A 121.3(3) . .
O1A C1A C2A 120.0(3) . .
C6A C1A C2A 118.6(3) . .
O2A C2A C3A 124.1(3) . .
O2A C2A C1A 115.7(3) . .
C3A C2A C1A 120.2(3) . .
C2A C3A C4A 121.7(4) . .
C5A C4A C3A 117.5(4) . .
C5A C4A C17A 121.6(4) . .
C3A C4A C17A 120.9(4) . .
C4A C5A C6A 122.1(4) . .
C5A C6A C1A 119.8(3) . .
C5A C6A C7A 120.3(3) . .
C1A C6A C7A 119.8(3) . .
C6A C7A N1A 112.4(3) . .
C9A C8A N1A 112.2(4) . .
C8A C9A N2A 111.5(4) . .
N2A C10A C11A 114.1(3) . .
C12A C11A C16A 119.8(4) . .
C12A C11A C10A 121.2(3) . .
C16A C11A C10A 119.0(3) . .
C13A C12A C11A 121.8(4) . .
C12A C13A C14A 118.5(4) . .
C12A C13A C18A 120.7(4) . .
C14A C13A C18A 120.8(4) . .
C15A C14A C13A 121.0(4) . .
O4A C15A C14A 123.9(3) . .
O4A C15A C16A 115.6(3) . .
C14A C15A C16A 120.5(4) . .
O3A C16A C11A 121.2(3) . .
O3A C16A C15A 120.4(3) . .
C11A C16A C15A 118.3(3) . .
F2B B1B F4B 111.6(6) . .
F2B B1B F4C 110.9(5) . .
F4B B1B F4C 109.8(6) . .
F2B B1B F3B 109.8(6) . .
F4B B1B F3B 105.3(5) . .
F4C B1B F3B 109.4(6) . .
C31A N1A C8A 107.9(4) . .
C31A N1A C7A 109.5(3) . .
C8A N1A C7A 111.3(3) . .
C31A N1A Cu2 114.7(3) . .
C8A N1A Cu2 107.0(3) . .
C7A N1A Cu2 106.6(2) . .
C32A N2A C10A 109.4(3) . .
C32A N2A C9A 113.8(4) . .
C10A N2A C9A 107.2(3) . .
C32A N2A Cu2 115.7(3) . .
C10A N2A Cu2 109.4(2) . .
C9A N2A Cu2 100.7(3) . .
C1A O1A Cu2 123.6(2) . .
C1A O1A Cu1 132.2(2) . .
Cu2 O1A Cu1 96.51(10) . .
C1M O1M Cu2 122.5(3) . .
C2A O2A C21A 117.1(3) . .
C16A O3A Cu2 122.9(2) . .
C16A O3A Cu1 134.0(2) . .
Cu2 O3A Cu1 96.13(10) . .
C15A O4A C41A 118.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1A 1.961(2) .
Cu1 O1A 1.961(2) 3
Cu1 O3A 1.974(2) 3
Cu1 O3A 1.974(2) .
Cu1 Cu2 2.9226(9) 3
Cu1 Cu2 2.9226(9) .
Cu2 O3A 1.954(2) .
Cu2 O1A 1.957(2) .
Cu2 N2A 2.012(3) .
Cu2 N1A 2.022(3) .
Cu2 O1M 2.270(4) .
C1A O1A 1.357(4) .
C1A C6A 1.387(5) .
C1A C2A 1.401(5) .
C2A O2A 1.375(4) .
C2A C3A 1.378(5) .
C3A C4A 1.386(5) .
C4A C5A 1.380(6) .
C4A C17A 1.516(6) .
C5A C6A 1.387(5) .
C6A C7A 1.501(5) .
C7A N1A 1.503(5) .
C8A C9A 1.414(7) .
C8A N1A 1.483(5) .
C9A N2A 1.529(6) .
C10A N2A 1.485(5) .
C10A C11A 1.501(5) .
C11A C12A 1.393(5) .
C11A C16A 1.401(5) .
C12A C13A 1.379(6) .
C13A C14A 1.388(6) .
C13A C18A 1.502(6) .
C14A C15A 1.387(5) .
C15A O4A 1.378(4) .
C15A C16A 1.404(5) .
C16A O3A 1.351(4) .
C21A O2A 1.434(5) .
C31A N1A 1.480(6) .
C32A N2A 1.472(6) .
C41A O4A 1.422(5) .
B1B F2B 1.327(6) .
B1B F4B 1.335(7) .
B1B F4C 1.343(6) .
B1B F3B 1.358(8) .
O1M C1M 1.379(6) .
