#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:48:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179765 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006129.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_7006129
loop_
_publ_author_name
'Yuste, Consuelo'
'Bentama, Abdeslem'
'Stiriba, Salah-Eddine'
'Armentano, Donatella'
'De Munno, Giovanni'
'Lloret, Francesc'
'Julve, Miguel'
_publ_section_title
;
 Ligand effects on the structures and magnetic properties of
 tricyanomethanide-containing copper(II) complexes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5190
_journal_page_last               5200
_journal_paper_doi               10.1039/b709233d
_journal_year                    2007
_chemical_formula_sum            'C22 H10 Cu N10'
_chemical_formula_weight         477.94
_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                92.895(4)
_cell_angle_beta                 111.856(4)
_cell_angle_gamma                101.973(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9667(11)
_cell_length_b                   10.1084(11)
_cell_length_c                   11.2802(12)
_cell_measurement_reflns_used    3937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.27
_cell_volume                     1021.6(2)
_computing_cell_refinement       'Bruker-Nonius SAINT'
_computing_data_collection       'Bruker-Nonius SAINT'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  '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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13539
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0597P)²+0.4439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                3334
_reflns_number_total             3937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709233d.txt
_cod_data_source_block           2
_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        1021.56(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006129
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 0.39403(3) 0.79948(3) 0.19682(3) 0.02597(13) Uani 1 1 d . . .
N1 N 0.3133(3) 0.6757(2) 0.2995(2) 0.0291(5) Uani 1 1 d . . .
N2 N 0.4655(2) 0.9340(2) 0.37805(19) 0.0223(4) Uani 1 1 d . . .
N3 N 0.1975(2) 0.8245(2) 0.0738(2) 0.0266(5) Uani 1 1 d . . .
N4 N 0.4662(2) 0.9205(2) 0.0851(2) 0.0243(5) Uani 1 1 d . . .
C1 C 0.2366(4) 0.5461(3) 0.2535(3) 0.0483(9) Uani 1 1 d . . .
H1A H 0.2106 0.5143 0.1672 0.058 Uiso 1 1 calc R . .
C2 C 0.1950(5) 0.4585(3) 0.3295(4) 0.0734(14) Uani 1 1 d . . .
H2A H 0.1385 0.3699 0.2946 0.088 Uiso 1 1 calc R . .
C3 C 0.2383(6) 0.5041(4) 0.4583(4) 0.0745(14) Uani 1 1 d . . .
H3A H 0.2147 0.4453 0.5123 0.089 Uiso 1 1 calc R . .
C4 C 0.3165(4) 0.6369(3) 0.5065(3) 0.0481(9) Uani 1 1 d . . .
H4A H 0.3456 0.6694 0.5932 0.058 Uiso 1 1 calc R . .
C5 C 0.3511(3) 0.7215(3) 0.4246(2) 0.0275(6) Uani 1 1 d . . .
C6 C 0.4296(3) 0.8674(2) 0.4656(2) 0.0225(5) Uani 1 1 d . . .
C7 C 0.5355(3) 1.0657(2) 0.4118(2) 0.0245(5) Uani 1 1 d . . .
H7A H 0.5617 1.1140 0.3525 0.029 Uiso 1 1 calc R . .
C8 C 0.0629(3) 0.7694(3) 0.0738(3) 0.0348(6) Uani 1 1 d . . .
H8A H 0.0572 0.7184 0.1389 0.042 Uiso 1 1 calc R . .
C9 C -0.0667(3) 0.7857(3) -0.0186(3) 0.0358(7) Uani 1 1 d . . .
H9A H -0.1584 0.7450 -0.0167 0.043 Uiso 1 1 calc R . .
C10 C -0.0596(3) 0.8623(3) -0.1136(3) 0.0333(6) Uani 1 1 d . . .
H10A H -0.1464 0.8748 -0.1766 0.040 Uiso 1 1 calc R . .
C11 C 0.0788(3) 0.9215(3) -0.1152(3) 0.0296(6) Uani 1 1 d . . .
H11A H 0.0863 0.9743 -0.1786 0.036 Uiso 1 1 calc R . .
C12 C 0.2038(3) 0.8999(2) -0.0207(2) 0.0249(5) Uani 1 1 d . . .
C13 C 0.3577(3) 0.9539(3) -0.0122(2) 0.0245(5) Uani 1 1 d . . .
C14 C 0.6072(3) 0.9652(3) 0.0980(3) 0.0265(6) Uani 1 1 d . . .
H14A H 0.6831 0.9420 0.1650 0.032 Uiso 1 1 calc R . .
N5 N 0.5380(3) 0.6843(3) 0.2079(3) 0.0416(6) Uani 1 1 d . . .
N6 N 0.8195(4) 0.4715(3) 0.0721(4) 0.0708(10) Uani 1 1 d . . .
N7 N 0.4416(3) 0.2427(3) 0.1504(3) 0.0529(7) Uani 1 1 d . . .
C15 C 0.6135(3) 0.4713(3) 0.1557(3) 0.0352(6) Uani 1 1 d . . .
C16 C 0.5747(3) 0.5903(3) 0.1832(3) 0.0337(6) Uani 1 1 d . . .
C17 C 0.7294(4) 0.4733(3) 0.1113(3) 0.0447(8) Uani 1 1 d . . .
C18 C 0.5186(3) 0.3448(3) 0.1526(3) 0.0369(7) Uani 1 1 d . . .
N8 N 0.8955(4) 0.7982(4) 0.2634(3) 0.0667(9) Uani 1 1 d . . .
N9 N 0.7640(4) 0.8957(5) 0.5806(3) 0.0829(12) Uani 1 1 d . . .
N10 N 1.1925(4) 0.7991(4) 0.6767(3) 0.0749(11) Uani 1 1 d . . .
C19 C 0.9501(3) 0.8222(3) 0.5042(3) 0.0392(7) Uani 1 1 d . . .
C20 C 0.9230(4) 0.8081(3) 0.3724(4) 0.0455(8) Uani 1 1 d . . .
C21 C 0.8463(4) 0.8624(4) 0.5447(3) 0.0491(8) Uani 1 1 d . . .
C22 C 1.0846(4) 0.8098(4) 0.5975(3) 0.0468(8) 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
N1 Cu1 N5 88.26(10) . . ?
N1 Cu1 N3 96.98(9) . . ?
N5 Cu1 N3 139.88(10) . . ?
N1 Cu1 N4 177.11(9) . . ?
N5 Cu1 N4 92.59(9) . . ?
N3 Cu1 N4 80.59(8) . . ?
N1 Cu1 N2 78.62(8) . . ?
N5 Cu1 N2 110.80(10) . . ?
N3 Cu1 N2 109.23(8) . . ?
N4 Cu1 N2 103.62(8) . . ?
C1 N1 C5 118.9(2) . . ?
C1 N1 Cu1 123.05(19) . . ?
C5 N1 Cu1 117.71(17) . . ?
C7 N2 C6 117.9(2) . . ?
C7 N2 Cu1 130.78(17) . . ?
C6 N2 Cu1 111.32(16) . . ?
C8 N3 C12 118.0(2) . . ?
C8 N3 Cu1 126.35(19) . . ?
C12 N3 Cu1 115.62(17) . . ?
C14 N4 C13 119.1(2) . . ?
C14 N4 Cu1 126.42(18) . . ?
C13 N4 Cu1 114.45(17) . . ?
N1 C1 C2 122.2(3) . . ?
C1 C2 C3 118.8(3) . . ?
C4 C3 C2 119.6(3) . . ?
C3 C4 C5 119.0(3) . . ?
N1 C5 C4 121.5(2) . . ?
N1 C5 C6 115.3(2) . . ?
C4 C5 C6 123.3(2) . . ?
N2 C6 C7 120.8(2) . 2_676 ?
N2 C6 C5 116.5(2) . . ?
C7 C6 C5 122.7(2) 2_676 . ?
N2 C7 C6 121.3(2) . 2_676 ?
N3 C8 C9 122.4(3) . . ?
C10 C9 C8 119.4(3) . . ?
C9 C10 C11 119.3(3) . . ?
C12 C11 C10 118.3(3) . . ?
N3 C12 C11 122.6(2) . . ?
N3 C12 C13 113.3(2) . . ?
C11 C12 C13 124.1(2) . . ?
N4 C13 C14 120.0(2) . 2_675 ?
N4 C13 C12 116.0(2) . . ?
C14 C13 C12 123.9(2) 2_675 . ?
N4 C14 C13 120.8(2) . 2_675 ?
C16 N5 Cu1 155.9(3) . . ?
C16 C15 C18 117.9(3) . . ?
C16 C15 C17 121.9(3) . . ?
C18 C15 C17 119.4(3) . . ?
N5 C16 C15 176.7(3) . . ?
N6 C17 C15 177.7(4) . . ?
N7 C18 C15 179.7(4) . . ?
C21 C19 C22 118.8(3) . . ?
C21 C19 C20 119.3(3) . . ?
C22 C19 C20 121.6(3) . . ?
N8 C20 C19 177.2(4) . . ?
N9 C21 C19 178.4(4) . . ?
N10 C22 C19 177.7(4) . . ?
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 N1 1.994(2) . ?
Cu1 N5 2.001(3) . ?
Cu1 N3 2.011(2) . ?
Cu1 N4 2.017(2) . ?
Cu1 N2 2.184(2) . ?
N1 C1 1.338(4) . ?
N1 C5 1.346(3) . ?
N2 C7 1.330(3) . ?
N2 C6 1.337(3) . ?
N3 C8 1.341(3) . ?
N3 C12 1.354(3) . ?
N4 C14 1.334(3) . ?
N4 C13 1.339(3) . ?
C1 C2 1.370(4) . ?
C2 C3 1.376(5) . ?
C3 C4 1.372(4) . ?
C4 C5 1.378(4) . ?
C5 C6 1.478(3) . ?
C6 C7 1.393(4) 2_676 ?
C7 C6 1.393(4) 2_676 ?
C8 C9 1.373(4) . ?
C9 C10 1.368(4) . ?
C10 C11 1.392(4) . ?
C11 C12 1.372(4) . ?
C12 C13 1.482(4) . ?
C13 C14 1.393(4) 2_675 ?
C14 C13 1.393(4) 2_675 ?
N5 C16 1.143(4) . ?
N6 C17 1.141(4) . ?
N7 C18 1.145(4) . ?
C15 C16 1.392(4) . ?
C15 C18 1.414(4) . ?
C15 C17 1.417(4) . ?
N8 C20 1.150(4) . ?
N9 C21 1.139(4) . ?
N10 C22 1.144(5) . ?
C19 C21 1.397(5) . ?
C19 C22 1.397(5) . ?
C19 C20 1.403(5) . ?
