#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008152.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_7008152
loop_
_publ_author_name
'Chan, Zhi-Kai'
'Wu, Ying-Yann'
'Chen, Jhy-Der'
'Yeh, Chen-Yu'
'Wang, Chih-Chieh'
'Tsai, Yi-Fang'
'Wang, Ju-Chun'
_publ_section_title
;
 Linear and cyclic tetranuclear copper(I) complexes containing anions
 of N,N'-bis(pyrimidine-2-yl)formamidine.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              985
_journal_page_last               990
_journal_paper_doi               10.1039/b417911k
_journal_year                    2005
_chemical_formula_sum            'C36 H28 Cu4 N24'
_chemical_formula_weight         1050.98
_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                 110.662(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.396(3)
_cell_length_b                   11.9413(19)
_cell_length_c                   20.412(3)
_cell_measurement_reflns_used    914
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.58
_cell_volume                     3967.5(11)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10059
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_T_max  0.9601
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0380
_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)+(0.0545P)²+5.4910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                2616
_reflns_number_total             3509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417911k.txt
_cod_data_source_block           2
_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      C2/c
_cod_database_code               7008152
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 0.05276(3) 0.93650(4) 0.20346(2) 0.04012(16) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.74255(5) 0.2500 0.04015(19) Uani 1 2 d S . .
Cu3 Cu 0.0000 1.13006(6) 0.2500 0.0444(2) Uani 1 2 d S . .
N1 N 0.0608(2) 0.5832(3) 0.3586(2) 0.0605(10) Uani 1 1 d . . .
N2 N 0.10309(18) 0.7451(2) 0.32188(16) 0.0367(7) Uani 1 1 d . . .
N3 N 0.14909(18) 0.9026(2) 0.28174(15) 0.0356(7) Uani 1 1 d . . .
N4 N 0.1967(2) 1.0620(3) 0.24563(18) 0.0505(8) Uani 1 1 d . . .
N5 N 0.1870(2) 0.6656(3) 0.42825(18) 0.0587(10) Uani 1 1 d . . .
N6 N 0.2849(2) 0.9626(3) 0.34453(18) 0.0530(9) Uani 1 1 d . . .
N7 N 0.0109(2) 0.8183(3) 0.07366(18) 0.0563(9) Uani 1 1 d . . .
N8 N -0.03225(18) 0.9737(3) 0.11732(15) 0.0371(7) Uani 1 1 d . . .
N9 N -0.0784(2) 1.1303(2) 0.15845(16) 0.0411(7) Uani 1 1 d . . .
N10 N -0.1195(2) 1.2913(3) 0.19723(19) 0.0602(10) Uani 1 1 d . . .
N11 N -0.0938(2) 0.9323(3) -0.00353(18) 0.0580(10) Uani 1 1 d . . .
N12 N -0.2050(2) 1.2128(3) 0.08899(18) 0.0567(9) Uani 1 1 d . . .
C1 C 0.0757(3) 0.5018(4) 0.4076(3) 0.0785(16) Uani 1 1 d . . .
H1A H 0.0372 0.4447 0.4003 0.094 Uiso 1 1 calc R . .
C2 C 0.1418(4) 0.4984(5) 0.4655(3) 0.0768(16) Uani 1 1 d . . .
H2A H 0.1501 0.4409 0.4980 0.092 Uiso 1 1 calc R . .
C3 C 0.1971(3) 0.5838(4) 0.4749(3) 0.0731(15) Uani 1 1 d . . .
H3A H 0.2436 0.5848 0.5154 0.088 Uiso 1 1 calc R . .
C4 C 0.1194(2) 0.6616(3) 0.3738(2) 0.0412(9) Uani 1 1 d . . .
C5 C 0.1597(2) 0.8213(3) 0.32796(18) 0.0366(8) Uani 1 1 d . . .
H5A H 0.2087 0.8179 0.3660 0.044 Uiso 1 1 calc R . .
C6 C 0.2137(2) 0.9782(3) 0.29248(19) 0.0398(8) Uani 1 1 d . . .
C7 C 0.2561(3) 1.1370(4) 0.2547(2) 0.0559(11) Uani 1 1 d . . .
H7A H 0.2462 1.1971 0.2239 0.067 Uiso 1 1 calc R . .
C8 C 0.3308(3) 1.1296(4) 0.3071(2) 0.0649(13) Uani 1 1 d . . .
H8A H 0.3716 1.1827 0.3124 0.078 Uiso 1 1 calc R . .
C9 C 0.3427(3) 1.0398(4) 0.3516(2) 0.0593(12) Uani 1 1 d . . .
H9A H 0.3929 1.0326 0.3880 0.071 Uiso 1 1 calc R . .
C10 C -0.1766(4) 1.3719(4) 0.1889(3) 0.0737(15) Uani 1 1 d . . .
H10A H -0.1666 1.4273 0.2229 0.088 Uiso 1 1 calc R . .
C11 C -0.2479(4) 1.3758(4) 0.1329(3) 0.0753(16) Uani 1 1 d . . .
H11A H -0.2869 1.4313 0.1285 0.090 Uiso 1 1 calc R . .
C12 C -0.2596(3) 1.2941(4) 0.0835(3) 0.0683(14) Uani 1 1 d . . .
H12A H -0.3076 1.2952 0.0444 0.082 Uiso 1 1 calc R . .
C13 C -0.1379(3) 1.2147(3) 0.1457(2) 0.0450(9) Uani 1 1 d . . .
C14 C -0.0838(2) 1.0590(3) 0.10790(19) 0.0395(8) Uani 1 1 d . . .
H14A H -0.1248 1.0687 0.0644 0.047 Uiso 1 1 calc R . .
C15 C -0.0404(2) 0.9058(3) 0.05946(19) 0.0397(8) Uani 1 1 d . . .
C16 C -0.0984(3) 0.8643(4) -0.0560(2) 0.0723(15) Uani 1 1 d . . .
H16A H -0.1360 0.8798 -0.1004 0.087 Uiso 1 1 calc R . .
C17 C -0.0489(3) 0.7711(4) -0.0466(3) 0.0706(14) Uani 1 1 d . . .
H17A H -0.0517 0.7235 -0.0835 0.085 Uiso 1 1 calc R . .
C18 C 0.0036(3) 0.7529(4) 0.0187(3) 0.0696(14) Uani 1 1 d . . .
H18A H 0.0374 0.6902 0.0262 0.084 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
N3 Cu1 N8 171.06(13) . . ?
N3 Cu1 Cu3 100.88(9) . . ?
N8 Cu1 Cu3 83.07(9) . . ?
N3 Cu1 Cu2 80.53(9) . . ?
N8 Cu1 Cu2 105.47(9) . . ?
Cu3 Cu1 Cu2 112.84(2) . . ?
N2 Cu2 N2 178.15(18) . 2 ?
N2 Cu2 Cu1 85.07(9) . . ?
N2 Cu2 Cu1 93.39(9) 2 . ?
N2 Cu2 Cu1 93.39(9) . 2 ?
N2 Cu2 Cu1 85.07(9) 2 2 ?
Cu1 Cu2 Cu1 67.11(3) . 2 ?
N9 Cu3 N9 179.84(18) 2 . ?
N9 Cu3 Cu1 97.43(10) 2 . ?
N9 Cu3 Cu1 82.71(9) . . ?
N9 Cu3 Cu1 82.71(9) 2 2 ?
N9 Cu3 Cu1 97.43(10) . 2 ?
Cu1 Cu3 Cu1 67.22(3) . 2 ?
C4 N1 C1 113.6(4) . . ?
C5 N2 C4 118.3(3) . . ?
C5 N2 Cu2 124.3(2) . . ?
C4 N2 Cu2 117.4(2) . . ?
C5 N3 C6 117.5(3) . . ?
C5 N3 Cu1 127.9(3) . . ?
C6 N3 Cu1 114.5(2) . . ?
C7 N4 C6 115.9(4) . . ?
C4 N5 C3 115.9(4) . . ?
C6 N6 C9 116.4(4) . . ?
C18 N7 C15 114.6(4) . . ?
C14 N8 C15 117.5(3) . . ?
C14 N8 Cu1 125.2(3) . . ?
C15 N8 Cu1 117.3(2) . . ?
C14 N9 C13 118.5(3) . . ?
C14 N9 Cu3 127.1(3) . . ?
C13 N9 Cu3 114.4(2) . . ?
C13 N10 C10 115.2(4) . . ?
C16 N11 C15 117.3(4) . . ?
C13 N12 C12 116.3(4) . . ?
C2 C1 N1 124.1(5) . . ?
C1 C2 C3 116.6(5) . . ?
N5 C3 C2 122.5(5) . . ?
N5 C4 N1 127.4(4) . . ?
N5 C4 N2 119.9(3) . . ?
N1 C4 N2 112.7(3) . . ?
N2 C5 N3 122.1(3) . . ?
N6 C6 N4 125.6(4) . . ?
N6 C6 N3 120.4(3) . . ?
N4 C6 N3 114.0(3) . . ?
N4 C7 C8 123.0(4) . . ?
C7 C8 C9 116.7(4) . . ?
N6 C9 C8 122.4(4) . . ?
N10 C10 C11 122.9(5) . . ?
C10 C11 C12 116.8(5) . . ?
N12 C12 C11 122.8(5) . . ?
N12 C13 N10 126.1(4) . . ?
N12 C13 N9 121.0(4) . . ?
N10 C13 N9 112.8(4) . . ?
N9 C14 N8 121.8(3) . . ?
N11 C15 N7 125.4(4) . . ?
N11 C15 N8 120.4(3) . . ?
N7 C15 N8 114.1(3) . . ?
N11 C16 C17 121.7(4) . . ?
C18 C17 C16 116.3(4) . . ?
N7 C18 C17 124.7(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 N3 1.907(3) . ?
Cu1 N8 1.908(3) . ?
Cu1 Cu3 2.7752(8) . ?
Cu1 Cu2 2.7792(8) . ?
Cu2 N2 1.874(3) . ?
Cu2 N2 1.874(3) 2 ?
Cu2 Cu1 2.7792(8) 2 ?
Cu3 N9 1.885(3) 2 ?
Cu3 N9 1.885(3) . ?
Cu3 Cu1 2.7752(8) 2 ?
N1 C4 1.338(5) . ?
N1 C1 1.353(6) . ?
N2 C5 1.314(5) . ?
N2 C4 1.408(5) . ?
N3 C5 1.321(5) . ?
N3 C6 1.396(5) . ?
N4 C7 1.330(5) . ?
N4 C6 1.343(5) . ?
N5 C4 1.303(5) . ?
N5 C3 1.331(6) . ?
N6 C6 1.330(5) . ?
N6 C9 1.334(5) . ?
N7 C18 1.337(6) . ?
N7 C15 1.337(5) . ?
N8 C14 1.326(5) . ?
N8 C15 1.398(5) . ?
N9 C14 1.315(5) . ?
N9 C13 1.402(5) . ?
N10 C13 1.344(5) . ?
N10 C10 1.350(6) . ?
N11 C16 1.324(5) . ?
N11 C15 1.332(5) . ?
N12 C13 1.323(5) . ?
N12 C12 1.335(5) . ?
C1 C2 1.327(7) . ?
C2 C3 1.369(7) . ?
C7 C8 1.364(6) . ?
C8 C9 1.372(6) . ?
C10 C11 1.358(7) . ?
C11 C12 1.366(7) . ?
C16 C17 1.379(6) . ?
C17 C18 1.341(7) . ?
