#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:04:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003584.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_7003584
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            'C18 H8 Cu N8'
_chemical_formula_weight         399.86
_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                107.932(6)
_cell_angle_beta                 104.904(6)
_cell_angle_gamma                101.699(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7136(8)
_cell_length_b                   10.0610(10)
_cell_length_c                   12.6374(18)
_cell_measurement_temperature    293(2)
_cell_volume                     858.26(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.810
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'X8APEXII CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12798
_diffrn_reflns_theta_full        34.58
_diffrn_reflns_theta_max         34.58
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.9121
_exptl_absorpt_correction_T_min  0.8488
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0268
_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)+(0.0397P)²+0.1693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                5256
_reflns_number_total             5940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717347d.txt
_cod_data_source_block           compound2
_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_cell_volume        858.26(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003584
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 0.28985(2) 0.784534(15) 0.138383(11) 0.03378(5) Uani 1 1 d . . .
N1 N 0.31071(15) 0.94111(11) 0.28739(8) 0.03310(19) Uani 1 1 d . . .
N2 N 0.21655(15) 0.65803(11) 0.22341(8) 0.03262(19) Uani 1 1 d . . .
C1 C 0.3641(2) 1.08567(14) 0.31255(12) 0.0416(3) Uani 1 1 d . . .
H1A H 0.4078 1.1196 0.2607 0.050 Uiso 1 1 calc R . .
C2 C 0.3566(2) 1.18602(16) 0.41288(13) 0.0495(3) Uani 1 1 d . . .
H2A H 0.3945 1.2860 0.4287 0.059 Uiso 1 1 calc R . .
C3 C 0.2919(3) 1.13470(18) 0.48881(13) 0.0556(4) Uani 1 1 d . . .
H3A H 0.2817 1.1999 0.5557 0.067 Uiso 1 1 calc R . .
C4 C 0.2422(2) 0.98665(17) 0.46605(11) 0.0474(3) Uani 1 1 d . . .
H4A H 0.2020 0.9513 0.5183 0.057 Uiso 1 1 calc R . .
C5 C 0.25307(18) 0.89129(14) 0.36386(9) 0.0334(2) Uani 1 1 d . . .
C6 C 0.20814(17) 0.73081(14) 0.33025(10) 0.0334(2) Uani 1 1 d . . .
C7 C 0.1662(2) 0.65808(17) 0.40192(12) 0.0462(3) Uani 1 1 d . . .
H7A H 0.1608 0.7094 0.4755 0.055 Uiso 1 1 calc R . .
C8 C 0.1324(2) 0.50753(18) 0.36185(14) 0.0517(4) Uani 1 1 d . . .
H8A H 0.1043 0.4565 0.4085 0.062 Uiso 1 1 calc R . .
C10 C 0.1826(2) 0.51254(15) 0.18550(12) 0.0410(3) Uani 1 1 d . . .
H10A H 0.1874 0.4626 0.1115 0.049 Uiso 1 1 calc R . .
N3 N 0.6138(2) 0.77545(14) 0.21350(12) 0.0479(3) Uani 1 1 d . . .
N4 N 0.7419(2) 0.37888(14) 0.00835(10) 0.0454(3) Uani 1 1 d . . .
N5 N 0.6383(3) 0.4314(2) 0.34543(18) 0.0849(6) Uani 1 1 d . . .
C11 C 0.6724(2) 0.52897(15) 0.18563(11) 0.0382(3) Uani 1 1 d . . .
C12 C 0.64378(18) 0.66536(14) 0.19855(10) 0.0362(2) Uani 1 1 d . . .
C13 C 0.70970(19) 0.44789(14) 0.08766(10) 0.0369(2) Uani 1 1 d . . .
C14 C 0.6545(3) 0.47219(18) 0.27257(14) 0.0507(3) Uani 1 1 d . . .
N6 N 0.33206(19) 0.92014(14) 0.05586(10) 0.0431(3) Uani 1 1 d . . .
N7 N 0.1430(3) 0.84922(16) -0.32290(12) 0.0619(4) Uani 1 1 d . . .
N8 N 0.0696(2) 1.22410(15) -0.06358(12) 0.0510(3) Uani 1 1 d . . .
C15 C 0.18093(19) 0.99740(14) -0.10944(10) 0.0357(2) Uani 1 1 d . . .
C16 C 0.26266(19) 0.95497(14) -0.01910(11) 0.0360(2) Uani 1 1 d . . .
C17 C 0.1629(2) 0.91664(15) -0.22697(12) 0.0409(3) Uani 1 1 d . . .
C18 C 0.12125(19) 1.12329(14) -0.08302(11) 0.0367(2) Uani 1 1 d . . .
C9 C 0.1407(2) 0.43427(16) 0.25305(14) 0.0490(3) Uani 1 1 d . . .
H9A H 0.1184 0.3332 0.2251 0.059 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'
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 N4 88.13(5) . 2_665 ?
N6 Cu1 N2 171.94(5) . . ?
N4 Cu1 N2 95.79(5) 2_665 . ?
N6 Cu1 N1 94.51(5) . . ?
N4 Cu1 N1 176.76(5) 2_665 . ?
N2 Cu1 N1 81.35(4) . . ?
N6 Cu1 N3 99.71(5) . . ?
N4 Cu1 N3 86.64(5) 2_665 . ?
N2 Cu1 N3 87.58(4) . . ?
N1 Cu1 N3 94.75(4) . . ?
C1 N1 C5 119.30(10) . . ?
C1 N1 Cu1 126.00(8) . . ?
C5 N1 Cu1 114.56(8) . . ?
C10 N2 C6 119.29(10) . . ?
C10 N2 Cu1 125.90(8) . . ?
C6 N2 Cu1 114.77(8) . . ?
N1 C1 C2 122.21(12) . . ?
C3 C2 C1 118.40(14) . . ?
C2 C3 C4 120.03(13) . . ?
C3 C4 C5 118.85(13) . . ?
N1 C5 C4 121.14(12) . . ?
N1 C5 C6 114.50(10) . . ?
C4 C5 C6 124.35(11) . . ?
N2 C6 C7 121.38(12) . . ?
N2 C6 C5 114.39(10) . . ?
C7 C6 C5 124.20(11) . . ?
C8 C7 C6 118.72(13) . . ?
C9 C8 C7 119.57(12) . . ?
N2 C10 C9 121.94(13) . . ?
C12 N3 Cu1 120.83(11) . . ?
C13 N4 Cu1 160.11(13) . 2_665 ?
C13 C11 C12 121.54(11) . . ?
C13 C11 C14 120.36(12) . . ?
C12 C11 C14 118.04(11) . . ?
N3 C12 C11 175.68(13) . . ?
N4 C13 C11 178.28(14) . . ?
N5 C14 C11 177.12(19) . . ?
C16 N6 Cu1 144.72(12) . . ?
C16 C15 C18 119.85(11) . . ?
C16 C15 C17 119.82(12) . . ?
C18 C15 C17 120.30(11) . . ?
N6 C16 C15 179.41(15) . . ?
N7 C17 C15 178.03(18) . . ?
N8 C18 C15 178.60(16) . . ?
C8 C9 C10 119.09(14) . . ?
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 1.9813(11) . ?
Cu1 N4 1.9818(12) 2_665 ?
Cu1 N2 1.9892(10) . ?
Cu1 N1 1.9920(10) . ?
Cu1 N3 2.4657(14) . ?
N1 C1 1.3383(16) . ?
N1 C5 1.3460(15) . ?
N2 C10 1.3375(16) . ?
N2 C6 1.3487(15) . ?
C1 C2 1.3797(19) . ?
C2 C3 1.372(2) . ?
C3 C4 1.377(2) . ?
C4 C5 1.3859(17) . ?
C5 C6 1.4773(17) . ?
C6 C7 1.3868(16) . ?
C7 C8 1.385(2) . ?
C8 C9 1.370(2) . ?
C10 C9 1.3807(19) . ?
N3 C12 1.1460(18) . ?
N4 C13 1.1479(16) . ?
N4 Cu1 1.9818(12) 2_665 ?
N5 C14 1.141(2) . ?
C11 C13 1.3918(17) . ?
C11 C12 1.4007(18) . ?
C11 C14 1.4091(19) . ?
N6 C16 1.1517(16) . ?
N7 C17 1.1440(18) . ?
N8 C18 1.1440(18) . ?
C15 C16 1.3864(17) . ?
C15 C18 1.4081(18) . ?
C15 C17 1.4108(17) . ?
