#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:04:38 +0100 (vie 25 de mar de 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003585.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_7003585
loop_
_publ_author_name
'Yuste, C.'
'Armentano, D.'
'Marino, N.'
'Cañadillas-Delgado, L.'
'Delgado, F. S.'
'Ruiz-Pérez, C.'
'Rillema, D. P.'
'Lloret, F.'
'Julve, M.'
_publ_section_title
;
 Synthesis, crystal structures and magnetic properties of
 tricyanomethanide-containing copper(II) complexes
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              1583
_journal_page_last               1596
_journal_paper_doi               10.1039/b717347d
_journal_year                    2008
_chemical_formula_sum            'C32 H12 Cu2 N20'
_chemical_formula_weight         803.70
_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
_cell_angle_alpha                97.370(10)
_cell_angle_beta                 106.10(2)
_cell_angle_gamma                93.20(2)
_cell_formula_units_Z            2
_cell_length_a                   9.998(3)
_cell_length_b                   12.583(2)
_cell_length_c                   14.391(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1717.1(7)
_computing_cell_refinement       'Bruker P3'
_computing_data_collection       'Bruker P3'
_computing_data_reduction        'Bruker XDISK'
_computing_molecular_graphics    'SHELXTL NT Bruker XP'
_computing_publication_material  'SHELXTL NT Package Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-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  'R3m/V automatic four-circle diffractometer'
_diffrn_measurement_method       omega/2-theta-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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6447
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0522
_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)+(0.1033P)²+0.1253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                4866
_reflns_number_total             6067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717347d.txt
_cod_data_source_block           compound3
_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               7003585
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 0.22699(4) 0.82807(3) 0.69518(3) 0.03384(16) Uani 1 1 d . . .
Cu2 Cu 0.12603(4) 0.52658(3) 0.21100(3) 0.03372(16) Uani 1 1 d . . .
N1 N 0.1017(3) 0.9493(2) 0.6675(2) 0.0351(6) Uani 1 1 d . . .
N2 N -0.0313(4) 1.1330(3) 0.6282(3) 0.0575(10) Uani 1 1 d . . .
N3 N 0.3569(3) 0.9519(2) 0.7777(2) 0.0389(7) Uani 1 1 d . . .
N4 N 0.5258(4) 1.1385(3) 0.8715(4) 0.0808(14) Uani 1 1 d . . .
N5 N 0.2323(3) 0.4097(2) 0.2708(2) 0.0341(6) Uani 1 1 d . . .
N6 N 0.3632(4) 0.2332(3) 0.3331(3) 0.0610(10) Uani 1 1 d . . .
N7 N -0.0074(3) 0.3976(2) 0.1379(2) 0.0322(6) Uani 1 1 d . . .
N8 N -0.1784(4) 0.2077(3) 0.0598(3) 0.0545(9) Uani 1 1 d . . .
N9 N 0.3338(3) 0.7176(2) 0.7633(2) 0.0453(8) Uani 1 1 d . . .
N10 N 0.7002(4) 0.5407(3) 0.9112(3) 0.0680(11) Uani 1 1 d . . .
N11 N 0.2796(5) 0.3825(3) 0.8049(4) 0.0876(15) Uani 1 1 d . . .
N12 N 0.0760(3) 0.7165(2) 0.6199(2) 0.0439(7) Uani 1 1 d . . .
N13 N -0.3451(5) 0.5577(6) 0.4444(4) 0.131(3) Uani 1 1 d . . .
N14 N 0.0176(4) 0.5483(3) 0.3286(3) 0.0507(8) Uani 1 1 d . . .
N15 N 0.3100(3) 0.8305(2) 0.5708(2) 0.0427(7) Uani 1 1 d . . .
N16 N 0.6516(5) 0.8703(5) 0.4337(4) 0.111(2) Uani 1 1 d . . .
N17 N 0.2699(3) 0.6440(3) 0.2879(2) 0.0440(7) Uani 1 1 d . . .
N18 N 0.0315(3) 0.6276(2) 0.1292(2) 0.0464(8) Uani 1 1 d . . .
N19 N -0.3068(7) 0.8031(5) -0.0434(4) 0.123(2) Uani 1 1 d . . .
N20 N 0.0788(6) 0.9742(3) 0.1545(4) 0.0977(17) Uani 1 1 d . . .
C1 C -0.0293(4) 0.9424(3) 0.6111(3) 0.0427(9) Uani 1 1 d . . .
H1 H -0.0774 0.8751 0.5843 0.051 Uiso 1 1 calc R . .
C2 C -0.0953(4) 1.0345(3) 0.5918(3) 0.0575(11) Uani 1 1 d . . .
H2 H -0.1872 1.0274 0.5521 0.069 Uiso 1 1 calc R . .
C3 C 0.0988(4) 1.1385(3) 0.6840(3) 0.0470(9) Uani 1 1 d . . .
H3 H 0.1470 1.2059 0.7099 0.056 Uiso 1 1 calc R . .
C4 C 0.1666(3) 1.0477(3) 0.7055(2) 0.0347(7) Uani 1 1 d . . .
C5 C 0.3097(4) 1.0491(3) 0.7680(3) 0.0391(8) Uani 1 1 d . . .
C6 C 0.4865(4) 0.9482(3) 0.8342(3) 0.0591(12) Uani 1 1 d . . .
H6 H 0.5215 0.8821 0.8427 0.071 Uiso 1 1 calc R . .
C7 C 0.5693(5) 1.0422(4) 0.8802(4) 0.0769(16) Uani 1 1 d . . .
H7 H 0.6595 1.0374 0.9191 0.092 Uiso 1 1 calc R . .
C8 C 0.3965(5) 1.1413(3) 0.8158(4) 0.0642(13) Uani 1 1 d . . .
H8 H 0.3623 1.2079 0.8085 0.077 Uiso 1 1 calc R . .
C9 C 0.3579(4) 0.4208(3) 0.3346(3) 0.0415(8) Uani 1 1 d . . .
H9 H 0.4037 0.4893 0.3590 0.050 Uiso 1 1 calc R . .
C10 C 0.4218(4) 0.3318(3) 0.3653(3) 0.0537(10) Uani 1 1 d . . .
H10 H 0.5098 0.3423 0.4106 0.064 Uiso 1 1 calc R . .
C11 C 0.2374(4) 0.2229(3) 0.2688(3) 0.0507(10) Uani 1 1 d . . .
H11 H 0.1924 0.1541 0.2445 0.061 Uiso 1 1 calc R . .
C12 C 0.1705(4) 0.3099(3) 0.2366(2) 0.0351(7) Uani 1 1 d . . .
C13 C 0.0328(4) 0.3035(3) 0.1653(3) 0.0360(8) Uani 1 1 d . . .
C14 C -0.1315(4) 0.3968(3) 0.0725(3) 0.0411(8) Uani 1 1 d . . .
H14 H -0.1619 0.4610 0.0527 0.049 Uiso 1 1 calc R . .
C15 C -0.2151(4) 0.3020(3) 0.0337(3) 0.0507(10) Uani 1 1 d . . .
H15 H -0.3006 0.3040 -0.0124 0.061 Uiso 1 1 calc R . .
C16 C -0.0548(4) 0.2096(3) 0.1241(3) 0.0487(10) Uani 1 1 d . . .
H16 H -0.0249 0.1448 0.1429 0.058 Uiso 1 1 calc R . .
C17 C 0.4410(4) 0.5554(3) 0.8306(3) 0.0429(9) Uani 1 1 d . . .
C18 C 0.3858(4) 0.6455(3) 0.7947(3) 0.0387(8) Uani 1 1 d . . .
C19 C 0.5837(4) 0.5507(3) 0.8764(3) 0.0479(9) Uani 1 1 d . . .
C20 C 0.3506(4) 0.4607(3) 0.8157(3) 0.0539(11) Uani 1 1 d . . .
C21 C -0.0899(4) 0.6119(3) 0.4637(3) 0.0411(8) Uani 1 1 d . . .
C22 C -0.0018(4) 0.6694(3) 0.5495(3) 0.0374(8) Uani 1 1 d . . .
C23 C -0.2301(5) 0.5827(5) 0.4534(3) 0.0725(15) Uani 1 1 d . . .
C24 C -0.0316(4) 0.5772(3) 0.3886(3) 0.0395(8) Uani 1 1 d . . .
C25 C 0.4090(4) 0.7891(3) 0.4263(3) 0.0417(8) Uani 1 1 d . . .
C26 C 0.3547(4) 0.8130(3) 0.5060(3) 0.0362(8) Uani 1 1 d . . .
C27 C 0.5422(5) 0.8354(4) 0.4298(3) 0.0722(15) Uani 1 1 d . . .
C28 C 0.3343(4) 0.7103(3) 0.3492(3) 0.0387(8) Uani 1 1 d . . .
C29 C -0.0731(5) 0.7980(3) 0.0791(3) 0.0481(9) Uani 1 1 d . . .
C30 C -0.0206(4) 0.7028(3) 0.1057(3) 0.0394(8) Uani 1 1 d . . .
C31 C -0.2037(6) 0.7986(4) 0.0109(4) 0.0705(14) Uani 1 1 d . . .
C32 C 0.0117(6) 0.8950(3) 0.1195(3) 0.0620(12) Uani 1 1 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'
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
N12 Cu1 N3 171.31(12) . . ?
N12 Cu1 N9 90.61(13) . . ?
N3 Cu1 N9 94.28(12) . . ?
N12 Cu1 N1 92.73(12) . . ?
N3 Cu1 N1 80.37(11) . . ?
N9 Cu1 N1 161.21(13) . . ?
N12 Cu1 N15 91.43(13) . . ?
N3 Cu1 N15 94.62(12) . . ?
N9 Cu1 N15 101.55(13) . . ?
N1 Cu1 N15 96.85(11) . . ?
N18 Cu2 N17 90.08(13) . . ?
N18 Cu2 N5 168.46(13) . . ?
N17 Cu2 N5 94.14(13) . . ?
N18 Cu2 N7 94.96(12) . . ?
N17 Cu2 N7 174.68(12) . . ?
N5 Cu2 N7 80.59(11) . . ?
N18 Cu2 N14 98.85(14) . . ?
N17 Cu2 N14 88.92(13) . . ?
N5 Cu2 N14 91.98(12) . . ?
N7 Cu2 N14 91.98(12) . . ?
C1 N1 C4 117.7(3) . . ?
C1 N1 Cu1 128.1(2) . . ?
C4 N1 Cu1 113.9(2) . . ?
C3 N2 C2 116.4(3) . . ?
C6 N3 C5 118.0(3) . . ?
C6 N3 Cu1 126.9(3) . . ?
C5 N3 Cu1 114.9(2) . . ?
C7 N4 C8 116.4(4) . . ?
C9 N5 C12 117.9(3) . . ?
C9 N5 Cu2 127.1(2) . . ?
C12 N5 Cu2 114.9(2) . . ?
C10 N6 C11 116.2(3) . . ?
C14 N7 C13 118.1(3) . . ?
C14 N7 Cu2 127.7(2) . . ?
C13 N7 Cu2 114.1(2) . . ?
C16 N8 C15 116.1(3) . . ?
C18 N9 Cu1 172.4(3) . . ?
C22 N12 Cu1 155.1(3) . . ?
C24 N14 Cu2 168.5(3) . . ?
C26 N15 Cu1 168.0(3) . . ?
C28 N17 Cu2 162.6(3) . . ?
C30 N18 Cu2 161.2(3) . . ?
N1 C1 C2 120.7(3) . . ?
N2 C2 C1 122.1(4) . . ?
N2 C3 C4 122.6(3) . . ?
N1 C4 C3 120.4(3) . . ?
N1 C4 C5 114.8(3) . . ?
C3 C4 C5 124.9(3) . . ?
N3 C5 C8 119.6(3) . . ?
N3 C5 C4 115.4(3) . . ?
C8 C5 C4 125.0(3) . . ?
N3 C6 C7 120.3(4) . . ?
N4 C7 C6 122.8(4) . . ?
N4 C8 C5 122.8(4) . . ?
N5 C9 C10 120.7(3) . . ?
N6 C10 C9 122.6(4) . . ?
N6 C11 C12 122.7(4) . . ?
N5 C12 C11 119.9(3) . . ?
N5 C12 C13 114.9(3) . . ?
C11 C12 C13 125.2(3) . . ?
N7 C13 C16 119.3(3) . . ?
N7 C13 C12 115.3(3) . . ?
C16 C13 C12 125.4(3) . . ?
N7 C14 C15 120.7(3) . . ?
N8 C15 C14 122.6(4) . . ?
N8 C16 C13 123.2(4) . . ?
C18 C17 C19 123.7(3) . . ?
C18 C17 C20 118.5(3) . . ?
C19 C17 C20 117.7(3) . . ?
N9 C18 C17 176.7(4) . . ?
N10 C19 C17 176.0(5) . . ?
N11 C20 C17 178.3(5) . . ?
C22 C21 C23 121.9(4) . . ?
C22 C21 C24 117.9(3) . . ?
C23 C21 C24 120.1(3) . . ?
N12 C22 C21 177.4(4) . . ?
N13 C23 C21 179.3(6) . . ?
N14 C24 C21 178.8(4) . . ?
C28 C25 C26 118.1(3) . . ?
C28 C25 C27 121.3(4) . . ?
C26 C25 C27 120.3(3) . . ?
N15 C26 C25 178.8(4) . . ?
N16 C27 C25 178.0(7) . . ?
N17 C28 C25 177.4(4) . . ?
C30 C29 C31 121.9(4) . . ?
C30 C29 C32 118.0(4) . . ?
C31 C29 C32 120.1(4) . . ?
N18 C30 C29 175.6(4) . . ?
N19 C31 C29 177.4(6) . . ?
N20 C32 C29 177.9(6) . . ?
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 N12 1.973(3) . ?
Cu1 N3 1.992(3) . ?
Cu1 N9 1.992(3) . ?
Cu1 N1 2.036(3) . ?
Cu1 N15 2.174(3) . ?
Cu2 N18 1.948(3) . ?
Cu2 N17 1.984(3) . ?
Cu2 N5 2.006(3) . ?
Cu2 N7 2.016(3) . ?
Cu2 N14 2.246(3) . ?
N1 C1 1.327(4) . ?
N1 C4 1.340(4) . ?
N2 C3 1.318(5) . ?
N2 C2 1.334(5) . ?
N3 C6 1.333(5) . ?
N3 C5 1.345(4) . ?
N4 C7 1.318(6) . ?
N4 C8 1.324(5) . ?
N5 C9 1.322(4) . ?
N5 C12 1.336(4) . ?
N6 C10 1.311(5) . ?
N6 C11 1.327(5) . ?
N7 C14 1.332(4) . ?
N7 C13 1.342(4) . ?
N8 C16 1.320(5) . ?
N8 C15 1.330(5) . ?
N9 C18 1.151(5) . ?
N10 C19 1.154(5) . ?
N11 C20 1.148(6) . ?
N12 C22 1.158(5) . ?
N13 C23 1.143(6) . ?
N14 C24 1.138(5) . ?
N15 C26 1.144(5) . ?
N16 C27 1.139(6) . ?
N17 C28 1.151(5) . ?
N18 C30 1.150(5) . ?
N19 C31 1.117(7) . ?
N20 C32 1.143(6) . ?
C1 C2 1.386(5) . ?
C3 C4 1.386(5) . ?
C4 C5 1.462(5) . ?
C5 C8 1.386(5) . ?
C6 C7 1.381(6) . ?
C9 C10 1.381(5) . ?
C11 C12 1.379(5) . ?
C12 C13 1.462(5) . ?
C13 C16 1.390(5) . ?
C14 C15 1.375(5) . ?
C17 C18 1.385(5) . ?
C17 C19 1.405(6) . ?
C17 C20 1.411(6) . ?
C21 C22 1.386(5) . ?
C21 C23 1.391(6) . ?
C21 C24 1.398(5) . ?
C25 C28 1.395(5) . ?
C25 C26 1.406(5) . ?
C25 C27 1.409(6) . ?
C29 C30 1.390(5) . ?
C29 C31 1.400(7) . ?
C29 C32 1.406(6) . ?
