#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/01/7050144.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_7050144
loop_
_publ_author_name
'Ali, Mahammad'
'Ray, Ambarish'
'Sheldrick, William S.'
'Mayer-Figge, H.'
'Gao, Song'
'Sahmes, Alexander I.'
_publ_section_title
;
 Synthesis, crystal structure, EPR and magnetic properties of a
 cyano-bridged Cuii?Niii heterobimetallic complex: an unusual structure
 with long-range ferromagnetic exchange through hydrogen bonding
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              412
_journal_paper_doi               10.1039/b306866h
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C20 H36 Cu N8 Ni'
_chemical_formula_weight         510.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 115.62(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.140(9)
_cell_length_b                   12.002(4)
_cell_length_c                   14.286(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2341(2)
_computing_cell_refinement       'Siemens R3m/V'
_computing_data_collection       'Siemens R3m/V'
_computing_data_reduction        XDISK
_computing_molecular_graphics    'Siemens SHELXTL-PLUS (VMS)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'Siemens P4 4-circle-diffractometer'
_diffrn_measurement_method       'Profile fitted'
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3214
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        20
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0604
_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)+(0.1124P)²+2.5482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                1790
_reflns_number_total             2570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306866h.txt
_cod_data_source_block           s1
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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        2340.8(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C20 H36 N8 Ni Cu'
_cod_database_code               7050144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.0000 -0.27678(6) 0.2500 0.0286(3) Uani 1 2 d S . .
Ni1 Ni 0.0000 0.14358(7) 0.2500 0.0343(3) Uani 1 2 d S . .
N1 N -0.0681(3) -0.2861(3) 0.3465(3) 0.0321(8) Uani 1 1 d . . .
H1 H -0.0500 -0.2232 0.3858 0.035(14) Uiso 1 1 calc R . .
N2 N -0.1051(3) -0.3835(3) 0.1390(3) 0.0312(8) Uani 1 1 d . . .
H2 H -0.0882 -0.4542 0.1632 0.036(14) Uiso 1 1 calc R . .
C1 C -0.1788(4) -0.2858(4) 0.2973(4) 0.0363(10) Uani 1 1 d . . .
C11 C -0.2162(5) -0.3018(6) 0.3816(4) 0.0506(14) Uani 1 1 d . . .
H111 H -0.1972 -0.3740 0.4127 0.076 Uiso 1 1 calc R . .
H112 H -0.2863 -0.2957 0.3505 0.076 Uiso 1 1 calc R . .
H113 H -0.1883 -0.2454 0.4340 0.076 Uiso 1 1 calc R . .
C12 C -0.2114(5) -0.1695(5) 0.2503(4) 0.0469(13) Uani 1 1 d . . .
H121 H -0.1898 -0.1569 0.1972 0.070 Uiso 1 1 calc R . .
H122 H -0.1833 -0.1142 0.3037 0.070 Uiso 1 1 calc R . .
H123 H -0.2816 -0.1646 0.2208 0.070 Uiso 1 1 calc R . .
C2 C -0.2210(4) -0.3782(4) 0.2173(4) 0.0397(11) Uani 1 1 d . . .
H21 H -0.2904 -0.3835 0.1994 0.048 Uiso 1 1 calc R . .
H22 H -0.1913 -0.4477 0.2507 0.048 Uiso 1 1 calc R . .
C3 C -0.2101(4) -0.3703(4) 0.1160(4) 0.0370(11) Uani 1 1 d . . .
H3 H -0.2313 -0.2959 0.0867 0.044 Uiso 1 1 calc R . .
C31 C -0.2752(5) -0.4559(6) 0.0378(5) 0.0568(16) Uani 1 1 d . . .
H311 H -0.3421 -0.4440 0.0251 0.085 Uiso 1 1 calc R . .
H312 H -0.2553 -0.5295 0.0650 0.085 Uiso 1 1 calc R . .
H313 H -0.2691 -0.4481 -0.0260 0.085 Uiso 1 1 calc R . .
C4 C -0.0226(4) -0.3780(4) 0.4192(4) 0.0374(11) Uani 1 1 d . . .
H41 H -0.0486 -0.4487 0.3856 0.045 Uiso 1 1 calc R . .
H42 H -0.0368 -0.3709 0.4789 0.045 Uiso 1 1 calc R . .
C5 C 0.0861(4) -0.3737(5) 0.4531(4) 0.0397(11) Uani 1 1 d . . .
H51 H 0.1123 -0.3039 0.4884 0.048 Uiso 1 1 calc R . .
H52 H 0.1178 -0.4343 0.5008 0.048 Uiso 1 1 calc R . .
C6 C 0.0000 -0.0120(4) 0.2500 0.0251(12) Uani 1 2 d S . .
N6 N 0.0000 -0.1068(6) 0.2500 0.0415(14) Uani 1 2 d S . .
C7 C 0.0011(5) 0.1448(4) 0.1193(4) 0.0473(14) Uani 1 1 d . . .
N7 N 0.0021(5) 0.1469(5) 0.0402(4) 0.0705(17) Uani 1 1 d . . .
C8 C 0.0000 0.3011(6) 0.2500 0.0360(14) Uani 1 2 d S . .
N8 N 0.0000 0.3952(6) 0.2500 0.069(2) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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 93.13(11) . 2 ?
N6 Cu1 N1 93.13(11) . . ?
N1 Cu1 N1 173.7(2) 2 . ?
N6 Cu1 N2 127.11(11) . . ?
N1 Cu1 N2 84.12(16) 2 . ?
N1 Cu1 N2 92.09(16) . . ?
N6 Cu1 N2 127.11(11) . 2 ?
N1 Cu1 N2 92.09(16) 2 2 ?
N1 Cu1 N2 84.12(16) . 2 ?
N2 Cu1 N2 105.8(2) . 2 ?
C6 Ni1 C7 90.45(16) . . ?
C6 Ni1 C7 90.45(16) . 2 ?
C7 Ni1 C7 179.1(3) . 2 ?
C6 Ni1 C8 180.000(1) . . ?
C7 Ni1 C8 89.55(16) . . ?
C7 Ni1 C8 89.55(16) 2 . ?
C4 N1 C1 114.7(4) . . ?
C4 N1 Cu1 107.3(3) . . ?
C1 N1 Cu1 117.7(3) . . ?
C4 N1 H1 105.3 . . ?
C1 N1 H1 105.3 . . ?
Cu1 N1 H1 105.3 . . ?
C5 N2 C3 113.5(4) 2 . ?
C5 N2 Cu1 104.3(3) 2 . ?
C3 N2 Cu1 119.1(3) . . ?
C5 N2 H2 106.4 2 . ?
C3 N2 H2 106.4 . . ?
Cu1 N2 H2 106.4 . . ?
N1 C1 C2 111.7(4) . . ?
N1 C1 C12 106.8(4) . . ?
C2 C1 C12 112.5(4) . . ?
N1 C1 C11 110.0(4) . . ?
C2 C1 C11 108.5(4) . . ?
C12 C1 C11 107.2(4) . . ?
C1 C11 H111 109.5 . . ?
C1 C11 H112 109.5 . . ?
H111 C11 H112 109.5 . . ?
C1 C11 H113 109.5 . . ?
H111 C11 H113 109.5 . . ?
H112 C11 H113 109.5 . . ?
C1 C12 H121 109.5 . . ?
C1 C12 H122 109.5 . . ?
H121 C12 H122 109.5 . . ?
C1 C12 H123 109.5 . . ?
H121 C12 H123 109.5 . . ?
H122 C12 H123 109.5 . . ?
C1 C2 C3 118.9(4) . . ?
C1 C2 H21 107.6 . . ?
C3 C2 H21 107.6 . . ?
C1 C2 H22 107.6 . . ?
C3 C2 H22 107.6 . . ?
H21 C2 H22 107.0 . . ?
N2 C3 C31 112.4(4) . . ?
N2 C3 C2 109.1(4) . . ?
C31 C3 C2 110.6(4) . . ?
N2 C3 H3 108.2 . . ?
C31 C3 H3 108.2 . . ?
C2 C3 H3 108.2 . . ?
C3 C31 H311 109.5 . . ?
C3 C31 H312 109.5 . . ?
H311 C31 H312 109.5 . . ?
C3 C31 H313 109.5 . . ?
H311 C31 H313 109.5 . . ?
H312 C31 H313 109.5 . . ?
N1 C4 C5 108.5(4) . . ?
N1 C4 H41 110.0 . . ?
C5 C4 H41 110.0 . . ?
N1 C4 H42 110.0 . . ?
C5 C4 H42 110.0 . . ?
H41 C4 H42 108.4 . . ?
N2 C5 C4 108.7(4) 2 . ?
N2 C5 H51 109.9 2 . ?
C4 C5 H51 109.9 . . ?
N2 C5 H52 109.9 2 . ?
C4 C5 H52 109.9 . . ?
H51 C5 H52 108.3 . . ?
N6 C6 Ni1 180.0 . . ?
C6 N6 Cu1 180.0 . . ?
N7 C7 Ni1 179.2(6) . . ?
N8 C8 Ni1 180.000(1) . . ?
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 2.041(7) . ?
Cu1 N1 2.052(4) 2 ?
Cu1 N1 2.052(4) . ?
Cu1 N2 2.123(4) . ?
Cu1 N2 2.123(4) 2 ?
Ni1 C6 1.868(5) . ?
Ni1 C7 1.874(6) . ?
Ni1 C7 1.874(6) 2 ?
Ni1 C8 1.891(7) . ?
N1 C4 1.466(6) . ?
N1 C1 1.511(7) . ?
N1 H1 0.9100 . ?
N2 C5 1.468(6) 2 ?
N2 C3 1.485(6) . ?
N2 H2 0.9100 . ?
C1 C2 1.521(7) . ?
C1 C12 1.535(7) . ?
C1 C11 1.549(7) . ?
C11 H111 0.9600 . ?
C11 H112 0.9600 . ?
C11 H113 0.9600 . ?
C12 H121 0.9600 . ?
C12 H122 0.9600 . ?
C12 H123 0.9600 . ?
C2 C3 1.529(7) . ?
C2 H21 0.9700 . ?
C2 H22 0.9700 . ?
C3 C31 1.524(7) . ?
C3 H3 0.9800 . ?
C31 H311 0.9600 . ?
C31 H312 0.9600 . ?
C31 H313 0.9600 . ?
C4 C5 1.503(7) . ?
C4 H41 0.9700 . ?
C4 H42 0.9700 . ?
C5 N2 1.468(6) 2 ?
C5 H51 0.9700 . ?
C5 H52 0.9700 . ?
C6 N6 1.137(9) . ?
C7 N7 1.138(7) . ?
C8 N8 1.129(10) . ?
