#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001523.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_7001523
loop_
_publ_author_name
'Contaldi, Simone'
'Di Nicola, Corrado'
'Garau, Federica'
'Karabach, Yauhen Yu.'
'Martins, Luísa M. D. R. S.'
'Monari, Magda'
'Pandolfo, Luciano'
'Pettinari, Claudio'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 New coordination polymers based on the triangular
 [Cu3(μ3-OH)(μ-pz)3]2+ unit and unsaturated carboxylates
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4928
_journal_page_last               4941
_journal_paper_doi               10.1039/b823370e
_journal_year                    2009
_chemical_formula_sum            'C18 H24 Cu3 N8 O7'
_chemical_formula_weight         655.07
_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                117.338(2)
_cell_angle_beta                 92.502(3)
_cell_angle_gamma                115.928(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4780(19)
_cell_length_b                   11.8535(19)
_cell_length_c                   12.389(2)
_cell_measurement_reflns_used    1234
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.42
_cell_measurement_theta_min      2.37
_cell_volume                     1282.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'SCHAKAL-99 (Keller 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7874
_diffrn_reflns_theta_full        23.36
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3684
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0416
_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)+(0.0495P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                2203
_reflns_number_total             3684
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b823370e.txt
_cod_data_source_block           compd1
_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               7001523
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 0.96152(8) 0.31642(8) 0.09215(7) 0.0448(3) Uani 1 1 d . . .
Cu2 Cu 0.65937(7) 0.02620(8) 0.03361(7) 0.0438(3) Uani 1 1 d . . .
Cu3 Cu 0.91485(8) 0.22497(9) 0.30631(7) 0.0482(3) Uani 1 1 d . . .
N5 N 1.0690(5) 0.4181(6) 0.3549(5) 0.0488(14) Uani 1 1 d . . .
N6 N 1.0880(5) 0.4522(6) 0.2640(5) 0.0469(14) Uani 1 1 d . . .
N3 N 0.6394(5) -0.0250(6) 0.1630(5) 0.0482(14) Uani 1 1 d . . .
N2 N 0.7121(5) 0.0541(6) -0.1038(5) 0.0474(14) Uani 1 1 d . . .
N1 N 0.8313(5) 0.1731(6) -0.0785(5) 0.0533(15) Uani 1 1 d . . .
N4 N 0.7465(6) 0.0528(6) 0.2713(5) 0.0518(15) Uani 1 1 d . . .
C13 C 0.4325(8) -0.2788(8) -0.1689(7) 0.0489(18) Uani 1 1 d . . .
C9 C 1.2035(7) 0.5831(8) 0.3165(7) 0.060(2) Uani 1 1 d . . .
H9 H 1.2406 0.6309 0.2738 0.072 Uiso 1 1 calc R . .
C3 C 0.6474(7) -0.0192(8) -0.2279(7) 0.062(2) Uani 1 1 d . . .
H3 H 0.5626 -0.1059 -0.2703 0.074 Uiso 1 1 calc R . .
C6 C 0.7017(8) -0.0076(9) 0.3411(7) 0.067(2) Uani 1 1 d . . .
H6 H 0.7529 0.0266 0.4211 0.081 Uiso 1 1 calc R . .
C1 C 0.8351(7) 0.1683(9) -0.1879(7) 0.068(2) Uani 1 1 d . . .
H1 H 0.9063 0.2377 -0.1971 0.081 Uiso 1 1 calc R . .
C7 C 1.1731(7) 0.5289(9) 0.4597(7) 0.064(2) Uani 1 1 d . . .
H7 H 1.1852 0.5321 0.5360 0.077 Uiso 1 1 calc R . .
C4 C 0.5358(7) -0.1309(8) 0.1684(7) 0.064(2) Uani 1 1 d . . .
H4 H 0.4513 -0.1987 0.1061 0.077 Uiso 1 1 calc R . .
C2 C 0.7209(8) 0.0483(9) -0.2838(7) 0.072(2) Uani 1 1 d . . .
H2 H 0.6984 0.0193 -0.3690 0.086 Uiso 1 1 calc R . .
C8 C 1.2596(8) 0.6370(8) 0.4417(8) 0.072(2) Uani 1 1 d . . .
H8 H 1.3382 0.7264 0.5005 0.086 Uiso 1 1 calc R . .
C5 C 0.5704(9) -0.1266(8) 0.2788(7) 0.074(2) Uani 1 1 d . . .
H5 H 0.5177 -0.1890 0.3049 0.089 Uiso 1 1 calc R . .
O5 O 0.3100(5) -0.3689(5) -0.2286(4) 0.0565(13) Uani 1 1 d . . .
C14 C 0.5363(8) -0.3220(9) -0.1961(8) 0.073(2) Uani 1 1 d . . .
H14 H 0.6239 -0.2592 -0.1390 0.087 Uiso 1 1 calc R . .
C15 C 0.5080(10) -0.4437(11) -0.2962(10) 0.115(4) Uani 1 1 d . . .
H15A H 0.4208 -0.5074 -0.3540 0.138 Uiso 1 1 calc R . .
H15B H 0.5747 -0.4684 -0.3112 0.138 Uiso 1 1 calc R . .
O3 O 1.1264(5) 0.2022(5) 0.0177(4) 0.0613(14) Uani 1 1 d . . .
O2 O 1.1131(4) 0.3843(5) 0.0221(4) 0.0558(13) Uani 1 1 d . . .
C10 C 1.1655(7) 0.3041(9) -0.0026(7) 0.0532(19) Uani 1 1 d . . .
C11 C 1.2722(8) 0.3251(11) -0.0657(8) 0.084(3) Uani 1 1 d . . .
H11 H 1.2891 0.2482 -0.1069 0.101 Uiso 1 1 calc R . .
C12 C 1.3404(9) 0.4381(11) -0.0672(8) 0.108(3) Uani 1 1 d . . .
H12A H 1.3259 0.5169 -0.0268 0.129 Uiso 1 1 calc R . .
H12B H 1.4065 0.4447 -0.1088 0.129 Uiso 1 1 calc R . .
N7 N 1.0135(6) 0.2222(6) 0.4432(5) 0.0549(15) Uani 1 1 d . . .
C18 C 1.1479(9) 0.1697(10) 0.5142(9) 0.095(3) Uani 1 1 d . . .
H18 H 1.2061 0.1349 0.5161 0.114 Uiso 1 1 calc R . .
N8 N 1.0902(7) 0.1627(6) 0.4132(6) 0.0666(17) Uani 1 1 d . . .
H8A H 1.1015 0.1248 0.3394 0.080 Uiso 1 1 calc R . .
C16 C 1.0232(8) 0.2676(9) 0.5637(7) 0.070(2) Uani 1 1 d . . .
H16 H 0.9798 0.3147 0.6101 0.084 Uiso 1 1 calc R . .
C17 C 1.1073(9) 0.2352(9) 0.6117(8) 0.083(3) Uani 1 1 d . . .
H17 H 1.1305 0.2548 0.6939 0.100 Uiso 1 1 calc R . .
O1 O 0.8235(4) 0.2180(4) 0.1608(4) 0.0406(11) Uani 1 1 d D . .
H111 H 0.790(6) 0.275(5) 0.196(5) 0.049 Uiso 1 1 d D . .
O4 O 0.4763(4) -0.1426(5) -0.0793(4) 0.0471(11) Uani 1 1 d . . .
O6W O 1.0143(6) 0.0956(5) 0.1684(5) 0.0665(14) Uani 1 1 d D . .
H6W H 0.961(6) 0.000(3) 0.118(5) 0.080 Uiso 1 1 d D . .
H61W H 1.066(6) 0.142(7) 0.134(6) 0.080 Uiso 1 1 d D . .
O7W O 0.9001(7) 0.4903(7) 0.1220(6) 0.0956(19) Uani 1 1 d D . .
H7W H 0.877(9) 0.499(10) 0.055(5) 0.115 Uiso 1 1 d D . .
H71W H 0.835(6) 0.467(9) 0.160(7) 0.115 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
_geom_angle_publ_flag
N6 Cu1 N1 177.4(2) . . ?
N6 Cu1 O2 90.2(2) . . ?
N1 Cu1 O2 91.6(2) . . ?
N6 Cu1 O1 88.60(19) . . ?
N1 Cu1 O1 89.2(2) . . ?
O2 Cu1 O1 167.17(19) . . ?
N6 Cu1 O7W 89.7(2) . . ?
N1 Cu1 O7W 92.0(2) . . ?
O2 Cu1 O7W 97.1(2) . . ?
O1 Cu1 O7W 95.66(18) . . ?
N3 Cu2 N2 164.0(2) . . ?
N3 Cu2 O4 91.3(2) . . ?
N2 Cu2 O4 92.83(19) . . ?
N3 Cu2 O1 88.62(19) . . ?
N2 Cu2 O1 90.43(19) . . ?
O4 Cu2 O1 168.21(18) . . ?
N3 Cu2 O4 97.19(19) . 2_655 ?
N2 Cu2 O4 98.83(18) . 2_655 ?
O4 Cu2 O4 78.03(19) . 2_655 ?
O1 Cu2 O4 90.28(15) . 2_655 ?
N4 Cu3 N5 170.0(2) . . ?
N4 Cu3 O1 88.62(19) . . ?
N5 Cu3 O1 89.01(19) . . ?
N4 Cu3 N7 91.8(2) . . ?
N5 Cu3 N7 91.3(2) . . ?
O1 Cu3 N7 175.1(2) . . ?
N4 Cu3 O6W 97.9(2) . . ?
N5 Cu3 O6W 91.9(2) . . ?
O1 Cu3 O6W 89.71(17) . . ?
N7 Cu3 O6W 85.4(2) . . ?
C7 N5 N6 106.8(5) . . ?
C7 N5 Cu3 134.8(5) . . ?
N6 N5 Cu3 118.2(4) . . ?
C9 N6 N5 107.4(5) . . ?
C9 N6 Cu1 131.7(5) . . ?
N5 N6 Cu1 120.9(4) . . ?
C4 N3 N4 108.0(5) . . ?
C4 N3 Cu2 131.7(5) . . ?
N4 N3 Cu2 120.3(4) . . ?
C3 N2 N1 106.8(5) . . ?
C3 N2 Cu2 132.5(5) . . ?
N1 N2 Cu2 120.5(4) . . ?
C1 N1 N2 107.0(5) . . ?
C1 N1 Cu1 130.7(5) . . ?
N2 N1 Cu1 122.2(4) . . ?
C6 N4 N3 106.3(5) . . ?
C6 N4 Cu3 132.1(5) . . ?
N3 N4 Cu3 121.4(4) . . ?
O5 C13 O4 121.8(7) . . ?
O5 C13 C14 121.4(7) . . ?
O4 C13 C14 116.8(7) . . ?
N6 C9 C8 110.6(7) . . ?
N6 C9 H9 124.7 . . ?
C8 C9 H9 124.7 . . ?
N2 C3 C2 111.2(7) . . ?
N2 C3 H3 124.4 . . ?
C2 C3 H3 124.4 . . ?
N4 C6 C5 111.3(6) . . ?
N4 C6 H6 124.3 . . ?
C5 C6 H6 124.3 . . ?
N1 C1 C2 110.7(6) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
N5 C7 C8 111.6(7) . . ?
N5 C7 H7 124.2 . . ?
C8 C7 H7 124.2 . . ?
N3 C4 C5 110.9(7) . . ?
N3 C4 H4 124.5 . . ?
C5 C4 H4 124.5 . . ?
C3 C2 C1 104.3(7) . . ?
C3 C2 H2 127.8 . . ?
C1 C2 H2 127.8 . . ?
C7 C8 C9 103.5(7) . . ?
C7 C8 H8 128.2 . . ?
C9 C8 H8 128.2 . . ?
C6 C5 C4 103.4(6) . . ?
C6 C5 H5 128.3 . . ?
C4 C5 H5 128.3 . . ?
C15 C14 C13 121.5(9) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
C10 O2 Cu1 109.3(4) . . ?
O3 C10 O2 123.2(7) . . ?
O3 C10 C11 117.5(8) . . ?
O2 C10 C11 119.2(7) . . ?
C12 C11 C10 124.1(10) . . ?
C12 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C16 N7 N8 106.4(6) . . ?
C16 N7 Cu3 135.7(6) . . ?
N8 N7 Cu3 117.9(5) . . ?
C17 C18 N8 108.1(8) . . ?
C17 C18 H18 125.9 . . ?
N8 C18 H18 125.9 . . ?
N7 N8 C18 110.3(7) . . ?
N7 N8 H8A 124.8 . . ?
C18 N8 H8A 124.8 . . ?
N7 C16 C17 110.3(8) . . ?
N7 C16 H16 124.8 . . ?
C17 C16 H16 124.8 . . ?
C18 C17 C16 104.8(7) . . ?
C18 C17 H17 127.6 . . ?
C16 C17 H17 127.6 . . ?
Cu2 O1 Cu3 116.07(19) . . ?
Cu2 O1 Cu1 116.49(19) . . ?
Cu3 O1 Cu1 110.35(19) . . ?
Cu2 O1 H111 102(4) . . ?
Cu3 O1 H111 104(4) . . ?
Cu1 O1 H111 106(4) . . ?
C13 O4 Cu2 132.5(4) . . ?
C13 O4 Cu2 125.0(4) . 2_655 ?
Cu2 O4 Cu2 101.97(19) . 2_655 ?
Cu3 O6W H6W 116(5) . . ?
Cu3 O6W H61W 115(5) . . ?
H6W O6W H61W 116(7) . . ?
Cu1 O7W H7W 120(6) . . ?
Cu1 O7W H71W 99(6) . . ?
H7W O7W H71W 117(8) . . ?
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 N6 1.942(5) . ?
Cu1 N1 1.948(5) . ?
Cu1 O2 1.995(4) . ?
Cu1 O1 2.002(4) . ?
Cu1 O7W 2.340(6) . ?
Cu2 N3 1.948(5) . ?
Cu2 N2 1.951(5) . ?
Cu2 O4 1.968(4) . ?
Cu2 O1 1.977(4) . ?
Cu2 O4 2.426(4) 2_655 ?
Cu3 N4 1.937(5) . ?
Cu3 N5 1.957(5) . ?
Cu3 O1 1.994(4) . ?
Cu3 N7 2.019(5) . ?
Cu3 O6W 2.422(5) . ?
N5 C7 1.328(8) . ?
N5 N6 1.357(6) . ?
N6 C9 1.337(8) . ?
N3 C4 1.331(8) . ?
N3 N4 1.375(6) . ?
N2 C3 1.334(8) . ?
N2 N1 1.353(6) . ?
N1 C1 1.333(7) . ?
N4 C6 1.345(7) . ?
C13 O5 1.239(7) . ?
C13 O4 1.299(7) . ?
C13 C14 1.486(10) . ?
C9 C8 1.368(9) . ?
C9 H9 0.9300 . ?
C3 C2 1.342(9) . ?
C3 H3 0.9300 . ?
C6 C5 1.377(9) . ?
C6 H6 0.9300 . ?
C1 C2 1.355(9) . ?
C1 H1 0.9300 . ?
C7 C8 1.360(9) . ?
C7 H7 0.9300 . ?
C4 C5 1.379(9) . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C8 H8 0.9300 . ?
C5 H5 0.9300 . ?
C14 C15 1.279(10) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9300 . ?
C15 H15B 0.9300 . ?
O3 C10 1.239(8) . ?
O2 C10 1.268(8) . ?
C10 C11 1.473(10) . ?
C11 C12 1.231(10) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
N7 C16 1.313(8) . ?
N7 N8 1.320(7) . ?
C18 C17 1.336(10) . ?
C18 N8 1.340(9) . ?
C18 H18 0.9300 . ?
N8 H8A 0.8600 . ?
C16 C17 1.384(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
O1 H111 0.87(2) . ?
O4 Cu2 2.426(4) 2_655 ?
O6W H6W 0.87(2) . ?
O6W H61W 0.89(2) . ?
O7W H7W 0.92(2) . ?
O7W H71W 0.91(2) . ?
