#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:44:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179672 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/25/4512545.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_4512545
loop_
_publ_author_name
'Di Nicola, Corrado'
'Garau, Federica'
'Gazzano, Massimo'
'Lanza, Arianna'
'Monari, Magda'
'Nestola, Fabrizio'
'Pandolfo, Luciano'
'Pettinari, Claudio'
_publ_section_title
;
 Interaction of the Trinuclear Triangular Secondary Building Unit
 [Cu3(μ3-OH)(μ-pz)3]2+with 4,4′-Bipyridine. Structural
 Characterizations of New Coordination Polymers and Hexanuclear
 CuIIClusters. 2°
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1259
_journal_paper_doi               10.1021/cg501647r
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C25 H26 Cu3 N8 O6'
_chemical_formula_weight         725.16
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.890(5)
_cell_angle_beta                 94.844(6)
_cell_angle_gamma                113.569(4)
_cell_formula_units_Z            2
_cell_length_a                   11.174(4)
_cell_length_b                   12.452(4)
_cell_length_c                   13.109(8)
_cell_measurement_reflns_used    2111
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.31
_cell_volume                     1461.0(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ 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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5881
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.916
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         3959
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1161P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                2266
_reflns_number_total             3959
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg501647r_si_002.cif
_cod_data_source_block           comp6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512540--4512546.cif.
;
_cod_original_cell_volume        1460.9(11)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4512545
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
Cu1 Cu 0.69327(12) 0.55563(10) 0.28813(11) 0.0463(4) Uani 1 1 d .
Cu2 Cu 0.84133(12) 0.80942(10) 0.55034(11) 0.0445(4) Uani 1 1 d .
Cu3 Cu 0.86806(12) 0.53506(10) 0.49578(11) 0.0461(4) Uani 1 1 d .
O4 O 1.0785(7) 0.5689(6) 0.4478(6) 0.0527(19) Uani 1 1 d .
O1 O 0.8480(7) 0.6485(5) 0.4307(6) 0.0446(18) Uani 1 1 d D
H111 H 0.928(5) 0.684(9) 0.419(9) 0.053 Uiso 1 1 d D
O5 O 1.1002(7) 0.7244(6) 0.3986(6) 0.056(2) Uani 1 1 d .
O2 O 0.5103(8) 0.4643(6) 0.1774(7) 0.057(2) Uani 1 1 d .
N2 N 0.7850(8) 0.8383(7) 0.4236(7) 0.045(2) Uani 1 1 d .
N5 N 0.7396(8) 0.3752(7) 0.3521(8) 0.048(2) Uani 1 1 d .
N1 N 0.7184(8) 0.7292(7) 0.3136(7) 0.044(2) Uani 1 1 d .
N3 N 0.9416(8) 0.8015(7) 0.6739(7) 0.046(2) Uani 1 1 d .
N4 N 0.9502(9) 0.6897(7) 0.6515(8) 0.049(2) Uani 1 1 d .
N6 N 0.6716(9) 0.3860(7) 0.2702(8) 0.050(2) Uani 1 1 d .
C7 C 0.7047(12) 0.2463(9) 0.3112(11) 0.059(3) Uani 1 1 d .
H7 H 0.7392 0.2131 0.3513 0.071 Uiso 1 1 calc R
C2 C 0.7187(12) 0.9012(10) 0.3021(11) 0.064(3) Uani 1 1 d .
H2 H 0.7043 0.9534 0.2733 0.076 Uiso 1 1 calc R
C6 C 1.0239(11) 0.7090(10) 0.7487(10) 0.055(3) Uani 1 1 d .
H6 H 1.0450 0.6461 0.7543 0.066 Uiso 1 1 calc R
C1 C 0.6793(11) 0.7664(9) 0.2404(10) 0.057(3) Uani 1 1 d .
H1 H 0.6332 0.7111 0.1612 0.068 Uiso 1 1 calc R
C4 C 1.0073(11) 0.8872(9) 0.7872(10) 0.061(3) Uani 1 1 d .
H4 H 1.0136 0.9714 0.8258 0.073 Uiso 1 1 calc R
C9 C 0.5921(11) 0.2615(9) 0.1780(11) 0.066(4) Uani 1 1 d .
H9 H 0.5340 0.2402 0.1097 0.079 Uiso 1 1 calc R
C3 C 0.7823(10) 0.9410(9) 0.4129(11) 0.054(3) Uani 1 1 d .
H3 H 0.8195 1.0278 0.4739 0.065 Uiso 1 1 calc R
C8 C 0.6137(11) 0.1711(9) 0.2050(12) 0.062(3) Uani 1 1 d .
H8 H 0.5734 0.0789 0.1590 0.075 Uiso 1 1 calc R
C5 C 1.0651(8) 0.8354(7) 0.8405(8) 0.062(3) Uani 1 1 d .
H5 H 1.1174 0.8749 0.9172 0.075 Uiso 1 1 calc R
C10 C 0.7086(8) 0.9550(7) 0.6870(8) 0.066(4) Uani 1 1 d R
H10 H 0.6306 0.8723 0.6455 0.079 Uiso 1 1 calc R
C11 C 0.7020(12) 1.0611(10) 0.7689(11) 0.077(4) Uani 1 1 d .
H11 H 0.6179 1.0497 0.7808 0.092 Uiso 1 1 calc R
C12 C 0.8134(11) 1.1833(9) 0.8341(9) 0.051(3) Uani 1 1 d .
C13 C 0.9323(12) 1.1973(9) 0.8119(10) 0.056(3) Uani 1 1 d .
H13 H 1.0109 1.2793 0.8548 0.067 Uiso 1 1 calc R
C14 C 0.9388(10) 1.0918(9) 0.7265(9) 0.048(3) Uani 1 1 d .
H14 H 1.0211 1.1044 0.7097 0.058 Uiso 1 1 calc R
N7 N 0.8282(9) 0.9706(6) 0.6667(7) 0.044(2) Uani 1 1 d .
C15 C 0.8031(12) 1.2946(9) 0.9268(9) 0.053(3) Uani 1 1 d .
C16 C 0.6979(12) 1.3211(10) 0.9140(11) 0.070(4) Uani 1 1 d .
H16 H 0.6303 1.2706 0.8426 0.084 Uiso 1 1 calc R
C17 C 0.6890(13) 1.4221(11) 1.0054(12) 0.075(4) Uani 1 1 d .
H17 H 0.6151 1.4368 0.9928 0.090 Uiso 1 1 calc R
N8 N 0.7812(10) 1.4991(8) 1.1103(8) 0.060(3) Uani 1 1 d .
C18 C 0.8853(13) 1.4748(10) 1.1225(11) 0.064(3) Uani 1 1 d .
H18 H 0.9515 1.5263 1.1947 0.077 Uiso 1 1 calc R
C19 C 0.9011(11) 1.3781(10) 1.0348(10) 0.056(3) Uani 1 1 d .
H19 H 0.9785 1.3686 1.0481 0.068 Uiso 1 1 calc R
C23 C 1.1465(11) 0.6573(9) 0.4178(9) 0.053(3) Uani 1 1 d .
C24 C 1.2816(13) 0.6752(12) 0.4053(11) 0.071(4) Uani 1 1 d .
H24 H 1.3023 0.6079 0.3993 0.085 Uiso 1 1 calc R
C20 C 0.4180(12) 0.4334(10) 0.2241(12) 0.056(3) Uani 1 1 d .
O3 O 0.4389(7) 0.4757(7) 0.3317(7) 0.062(2) Uani 1 1 d .
C25 C 1.3753(15) 0.7774(16) 0.4019(14) 0.105(5) Uani 1 1 d .
H25A H 1.3589 0.8469 0.4076 0.125 Uiso 1 1 calc R
H25B H 1.4584 0.7807 0.3937 0.125 Uiso 1 1 calc R
O6 O 0.6316(8) 0.6621(7) 0.5407(7) 0.059(2) Uani 1 1 d D
H6B H 0.599(10) 0.700(9) 0.595(7) 0.071 Uiso 1 1 d D
H6A H 0.573(9) 0.602(8) 0.470(4) 0.071 Uiso 1 1 d D
C21 C 0.2768(13) 0.3385(12) 0.1508(12) 0.081(4) Uani 1 1 d .
H21 H 0.2084 0.3310 0.1875 0.098 Uiso 1 1 calc R
C22 C 0.2413(16) 0.2668(15) 0.0425(14) 0.122(6) Uani 1 1 d .
H22B H 0.3069 0.2717 0.0029 0.147 Uiso 1 1 calc R
H22A H 0.1493 0.2087 0.0017 0.147 Uiso 1 1 calc R
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
N6 Cu1 N1 177.5(4) . .
N6 Cu1 O2 90.3(3) . .
N1 Cu1 O2 91.6(3) . .
N6 Cu1 O1 89.2(3) . .
N1 Cu1 O1 88.5(3) . .
O2 Cu1 O1 164.2(3) . .
N2 Cu2 N3 166.1(4) . .
N2 Cu2 O1 88.1(3) . .
N3 Cu2 O1 89.6(3) . .
N2 Cu2 N7 90.0(3) . .
N3 Cu2 N7 92.6(3) . .
O1 Cu2 N7 177.7(3) . .
N2 Cu2 O6 98.4(3) . .
N3 Cu2 O6 95.0(3) . .
O1 Cu2 O6 86.3(3) . .
N7 Cu2 O6 92.7(3) . .
N5 Cu3 N4 164.1(4) . .
N5 Cu3 O4 92.2(3) . 2_766
N4 Cu3 O4 91.3(3) . 2_766
N5 Cu3 O1 90.0(3) . .
N4 Cu3 O1 89.6(3) . .
O4 Cu3 O1 168.8(3) 2_766 .
N5 Cu3 O4 99.9(3) . .
N4 Cu3 O4 96.0(3) . .
O4 Cu3 O4 78.6(3) 2_766 .
O1 Cu3 O4 90.3(2) . .
C23 O4 Cu3 131.5(7) . 2_766
C23 O4 Cu3 125.4(6) . .
Cu3 O4 Cu3 101.4(3) 2_766 .
Cu1 O1 Cu3 116.0(3) . .
Cu1 O1 Cu2 109.0(3) . .
Cu3 O1 Cu2 112.7(3) . .
C20 O2 Cu1 111.6(7) . .
C3 N2 N1 105.2(8) . .
C3 N2 Cu2 136.5(7) . .
N1 N2 Cu2 118.0(5) . .
C7 N5 N6 107.8(9) . .
C7 N5 Cu3 132.3(8) . .
N6 N5 Cu3 119.9(6) . .
C1 N1 N2 109.4(8) . .
C1 N1 Cu1 130.9(7) . .
N2 N1 Cu1 119.7(6) . .
C4 N3 N4 106.5(8) . .
C4 N3 Cu2 133.4(6) . .
N4 N3 Cu2 120.0(6) . .
C6 N4 N3 108.8(8) . .
C6 N4 Cu3 129.8(6) . .
N3 N4 Cu3 121.4(7) . .
N5 N6 C9 108.3(8) . .
N5 N6 Cu1 123.0(6) . .
C9 N6 Cu1 128.7(8) . .
N5 C7 C8 111.2(10) . .
C3 C2 C1 105.7(9) . .
N4 C6 C5 111.0(8) . .
N1 C1 C2 108.5(10) . .
N3 C4 C5 112.0(8) . .
N6 C9 C8 107.5(10) . .
C2 C3 N2 111.2(9) . .
C7 C8 C9 105.2(8) . .
C6 C5 C4 101.6(8) . .
C11 C10 N7 119.4(8) . .
C10 C11 C12 122.7(10) . .
C13 C12 C11 117.0(9) . .
C13 C12 C15 122.0(10) . .
C11 C12 C15 121.0(10) . .
C12 C13 C14 120.6(10) . .
N7 C14 C13 121.0(10) . .
C14 N7 C10 119.1(7) . .
C14 N7 Cu2 121.2(7) . .
C10 N7 Cu2 119.7(5) . .
C16 C15 C19 115.2(9) . .
C16 C15 C12 123.4(10) . .
C19 C15 C12 121.5(10) . .
C17 C16 C15 121.3(12) . .
N8 C17 C16 123.3(12) . .
C17 N8 C18 115.6(10) . .
C19 C18 N8 123.9(11) . .
C18 C19 C15 120.7(11) . .
O5 C23 O4 121.9(10) . .
O5 C23 C24 120.1(10) . .
O4 C23 C24 118.0(10) . .
C25 C24 C23 125.6(12) . .
O2 C20 O3 123.9(10) . .
O2 C20 C21 119.6(13) . .
O3 C20 C21 116.5(13) . .
C22 C21 C20 124.9(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.937(8) .
Cu1 N1 1.944(7) .
Cu1 O2 1.970(7) .
Cu1 O1 1.981(7) .
Cu2 N2 1.943(8) .
Cu2 N3 1.949(8) .
Cu2 O1 2.018(6) .
Cu2 N7 2.042(7) .
Cu2 O6 2.279(8) .
Cu3 N5 1.947(8) .
Cu3 N4 1.951(8) .
Cu3 O4 1.975(6) 2_766
Cu3 O1 1.993(6) .
Cu3 O4 2.403(7) .
O4 C23 1.294(12) .
O4 Cu3 1.975(6) 2_766
O5 C23 1.234(11) .
O2 C20 1.252(14) .
N2 C3 1.354(11) .
N2 N1 1.379(10) .
N5 C7 1.336(11) .
N5 N6 1.345(11) .
N1 C1 1.333(13) .
N3 C4 1.338(12) .
N3 N4 1.347(9) .
N4 C6 1.333(13) .
N6 C9 1.361(12) .
C7 C8 1.338(15) .
C2 C3 1.349(15) .
C2 C1 1.383(13) .
C6 C5 1.390(12) .
C4 C5 1.395(13) .
C9 C8 1.406(15) .
C10 C11 1.358(12) .
C10 N7 1.338(11) .
C11 C12 1.359(14) .
C12 C13 1.342(14) .
C12 C15 1.482(13) .
C13 C14 1.373(13) .
C14 N7 1.344(11) .
C15 C16 1.357(15) .
C15 C19 1.386(14) .
C16 C17 1.388(15) .
C17 N8 1.332(14) .
N8 C18 1.326(14) .
C18 C19 1.373(14) .
C23 C24 1.470(15) .
C24 C25 1.306(16) .
C20 O3 1.250(14) .
C20 C21 1.463(16) .
C21 C22 1.251(18) .
