#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:48:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179765 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006128.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_7006128
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            'C26 H11 Cu2 N13 O'
_chemical_formula_weight         648.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.152(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4872(14)
_cell_length_b                   23.624(5)
_cell_length_c                   7.7646(16)
_cell_measurement_reflns_used    7366
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.72
_cell_volume                     1325.6(5)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detedtor'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0943
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11644
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  0.8522
_exptl_absorpt_correction_T_min  0.7552
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.415
_refine_diff_density_min         -2.115
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.633
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.633
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.1304
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4242
_refine_ls_wR_factor_ref         0.4253
_reflns_number_gt                2139
_reflns_number_total             2281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709233d.txt
_cod_data_source_block           cudppnt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/m
_cod_database_code               7006128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 -0.19571(17) -0.17888(6) -0.67006(16) 0.0435(8) Uani 1 1 d . . .
O1 O -0.1570(15) -0.2500 -0.7670(15) 0.052(3) Uani 1 2 d S . .
N1 N -0.2291(13) -0.1162(5) -0.5113(13) 0.050(3) Uani 1 1 d . . .
C1 C -0.213(2) -0.0614(6) -0.544(3) 0.077(5) Uani 1 1 d . . .
C2 C -0.262(4) -0.0185(8) -0.437(4) 0.119(9) Uani 1 1 d . . .
C3 C -0.330(4) -0.0357(10) -0.287(4) 0.137(11) Uani 1 1 d . . .
C4 C -0.348(3) -0.0939(7) -0.260(3) 0.082(5) Uani 1 1 d . . .
C5 C -0.2973(16) -0.1314(6) -0.3680(19) 0.052(3) Uani 1 1 d . . .
C6 C -0.3096(14) -0.1932(6) -0.3505(14) 0.042(3) Uani 1 1 d . . .
C7 C -0.3519(14) -0.2208(6) -0.2025(14) 0.045(3) Uani 1 1 d . . .
N2 N -0.2737(12) -0.2224(4) -0.4809(11) 0.037(2) Uani 1 1 d . . .
N3 N -0.4862(16) -0.1583(6) -0.8537(16) 0.069(3) Uani 1 1 d . . .
C9 C -0.6263(15) -0.1372(6) -0.8921(16) 0.053(3) Uani 1 1 d . . .
C8 C -0.7931(16) -0.1076(6) -0.9429(19) 0.065(4) Uani 1 1 d . . .
C10 C -0.9399(16) -0.1229(5) -0.8698(17) 0.055(3) Uani 1 1 d . . .
N4 N -1.0552(14) -0.1372(5) -0.8112(16) 0.058(3) Uani 1 1 d . . .
C11 C -0.819(2) -0.0613(10) -1.065(3) 0.119(9) Uani 1 1 d . . .
N5 N -0.831(3) -0.0260(14) -1.157(4) 0.204(17) Uani 1 1 d . . .
C12 C 0.189(3) -0.2500 -1.292(3) 0.136(17) Uani 1 2 d S . .
C13 C 0.215(3) -0.197(2) -1.374(4) 0.20(2) Uani 1 1 d . . .
N6 N 0.251(5) -0.153(2) -1.425(5) 0.26(2) Uani 1 1 d . . .
C14 C 0.137(3) -0.2500 -1.127(3) 0.085(8) Uani 1 2 d S . .
N7 N 0.093(3) -0.2500 -1.000(3) 0.093(7) Uani 1 2 d S . .
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'
Cu Cu 0.3201 1.2651 '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'
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
O1 Cu1 N4 93.6(4) . 1_655 ?
O1 Cu1 N1 165.1(4) . . ?
N4 Cu1 N1 98.3(5) 1_655 . ?
O1 Cu1 N2 86.6(4) . . ?
N4 Cu1 N2 165.0(4) 1_655 . ?
N1 Cu1 N2 79.6(4) . . ?
O1 Cu1 N3 99.1(5) . . ?
N4 Cu1 N3 96.0(4) 1_655 . ?
N1 Cu1 N3 88.6(4) . . ?
N2 Cu1 N3 98.8(4) . . ?
O1 Cu1 Cu1 27.5(3) . 4 ?
N4 Cu1 Cu1 120.0(3) 1_655 4 ?
N1 Cu1 Cu1 138.3(3) . 4 ?
N2 Cu1 Cu1 59.1(3) . 4 ?
N3 Cu1 Cu1 102.1(4) . 4 ?
Cu1 O1 Cu1 125.0(6) 4 . ?
C1 N1 C5 118.4(11) . . ?
C1 N1 Cu1 125.1(9) . . ?
C5 N1 Cu1 115.9(9) . . ?
N1 C1 C2 122.2(15) . . ?
C1 C2 C3 118.0(17) . . ?
C4 C3 C2 117.8(19) . . ?
C5 C4 C3 119.9(17) . . ?
C4 C5 N1 123.6(13) . . ?
C4 C5 C6 124.3(13) . . ?
N1 C5 C6 112.1(11) . . ?
N2 C6 C7 120.9(13) . . ?
N2 C6 C5 115.0(10) . . ?
C7 C6 C5 124.1(12) . . ?
C7 C7 C6 117.2(8) 4 . ?
N2 N2 C6 121.9(7) 4 . ?
N2 N2 Cu1 120.9(3) 4 . ?
C6 N2 Cu1 117.0(8) . . ?
C9 N3 Cu1 155.8(12) . . ?
N3 C9 C8 175.8(15) . . ?
C9 C8 C10 119.4(11) . . ?
C9 C8 C11 121.8(12) . . ?
C10 C8 C11 118.8(11) . . ?
N4 C10 C8 177.5(14) . . ?
C10 N4 Cu1 161.9(9) . 1_455 ?
N5 C11 C8 177(2) . . ?
C14 C12 C13 119.5(18) . 4 ?
C14 C12 C13 119.5(18) . . ?
C13 C12 C13 121(4) 4 . ?
N6 C13 C12 173(3) . . ?
N7 C14 C12 179(3) . . ?
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 O1 1.894(5) . ?
Cu1 N4 1.971(10) 1_655 ?
Cu1 N1 1.984(11) . ?
Cu1 N2 2.002(8) . ?
Cu1 N3 2.319(12) . ?
Cu1 Cu1 3.360(3) 4 ?
O1 Cu1 1.894(5) 4 ?
N1 C1 1.330(18) . ?
N1 C5 1.387(16) . ?
C1 C2 1.42(2) . ?
C2 C3 1.44(3) . ?
C3 C4 1.40(3) . ?
C4 C5 1.34(2) . ?
C5 C6 1.471(19) . ?
C6 N2 1.311(15) . ?
C6 C7 1.427(16) . ?
C7 C7 1.38(3) 4 ?
N2 N2 1.302(19) 4 ?
N3 C9 1.130(16) . ?
C9 C8 1.395(16) . ?
C8 C10 1.411(16) . ?
C8 C11 1.43(2) . ?
C10 N4 1.127(15) . ?
N4 Cu1 1.971(10) 1_455 ?
C11 N5 1.08(2) . ?
C12 C14 1.43(3) . ?
C12 C13 1.45(4) 4 ?
C12 C13 1.45(4) . ?
C13 N6 1.16(6) . ?
C14 N7 1.12(3) . ?
