#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006241.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_7006241
loop_
_publ_author_name
'Spina, Giuseppe La'
'Clérac, Rodolphe'
'Collins, Emily S.'
'McCabe, Thomas'
'Venkatesan, Munuswamy'
'Ichinose, Izumi'
'Schmitt, Wolfgang'
_publ_section_title
;
 Engineering coordination assemblies of dinuclear CuII complexes
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              5248
_journal_paper_doi               10.1039/b710828a
_journal_year                    2007
_chemical_formula_sum            'C15 H14 Cu K N O6'
_chemical_formula_weight         406.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   30.736(2)
_cell_length_b                   30.736(2)
_cell_length_c                   8.7792(13)
_cell_measurement_temperature    200(2)
_cell_volume                     7182.6(13)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Smart'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'area detector, 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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26115
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3726
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0276
_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)+(0.0614P)²+0.9157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                2531
_reflns_number_total             2915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710828a.txt
_cod_data_source_block           gls1am
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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        7182.4(13)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7006241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.308021(10) 0.148965(10) 0.50853(3) 0.02353(13) Uani 1 1 d . . .
O1 O 0.29078(6) 0.13994(6) 0.75452(18) 0.0288(4) Uani 1 1 d . . .
N1 N 0.23554(7) 0.10547(7) 0.4506(2) 0.0236(4) Uani 1 1 d . . .
O4 O 0.30030(7) 0.20336(7) 0.4279(2) 0.0423(5) Uani 1 1 d . . .
C2 C 0.24542(9) 0.16366(10) 0.9265(3) 0.0320(6) Uani 1 1 d . . .
H2 H 0.2747 0.1826 0.9866 0.038 Uiso 1 1 calc R . .
C11 C 0.20609(8) 0.07579(8) 0.5869(3) 0.0252(5) Uani 1 1 d . . .
H11B H 0.1713 0.0517 0.5544 0.030 Uiso 1 1 calc R . .
H11A H 0.2212 0.0561 0.6260 0.030 Uiso 1 1 calc R . .
C4 C 0.15741(9) 0.13420(9) 0.8810(3) 0.0281(5) Uani 1 1 d . . .
C7 C 0.06972(10) 0.07757(10) 0.7139(3) 0.0368(6) Uani 1 1 d . . .
H7 H 0.0397 0.0582 0.6573 0.044 Uiso 1 1 calc R . .
C8 C 0.11247(9) 0.07752(10) 0.6724(3) 0.0313(6) Uani 1 1 d . . .
H8 H 0.1117 0.0581 0.5872 0.038 Uiso 1 1 calc R . .
C1 C 0.24785(9) 0.13693(9) 0.7968(3) 0.0257(5) Uani 1 1 d . . .
C10 C 0.20417(9) 0.10743(8) 0.7133(3) 0.0238(5) Uani 1 1 d . . .
C9 C 0.15828(9) 0.10601(9) 0.7540(3) 0.0250(5) Uani 1 1 d . . .
C14 C 0.21656(9) 0.13756(9) 0.3874(3) 0.0298(5) Uani 1 1 d . . .
H14B H 0.1890 0.1346 0.4527 0.036 Uiso 1 1 calc R . .
H14A H 0.2026 0.1253 0.2845 0.036 Uiso 1 1 calc R . .
C15 C 0.25670(9) 0.19188(9) 0.3769(3) 0.0322(6) Uani 1 1 d . . .
C6 C 0.06943(10) 0.10588(10) 0.8395(3) 0.0379(6) Uani 1 1 d . . .
H6 H 0.0394 0.1055 0.8678 0.046 Uiso 1 1 calc R . .
C3 C 0.20221(10) 0.16258(9) 0.9657(3) 0.0316(6) Uani 1 1 d . . .
H3 H 0.2020 0.1812 1.0517 0.038 Uiso 1 1 calc R . .
C12 C 0.23653(9) 0.07043(10) 0.3381(3) 0.0318(6) Uani 1 1 d . . .
H12B H 0.2456 0.0867 0.2368 0.038 Uiso 1 1 calc R . .
H12A H 0.2028 0.0402 0.3304 0.038 Uiso 1 1 calc R . .
C5 C 0.11227(10) 0.13358(10) 0.9195(3) 0.0333(6) Uani 1 1 d . . .
H5 H 0.1121 0.1530 1.0034 0.040 Uiso 1 1 calc R . .
O2 O 0.30986(6) 0.08551(6) 0.47379(19) 0.0301(4) Uani 1 1 d . . .
O3 O 0.27060(8) 0.01609(8) 0.3340(2) 0.0488(5) Uani 1 1 d . . .
O5 O 0.24541(8) 0.22155(7) 0.3220(3) 0.0492(5) Uani 1 1 d . . .
C13 C 0.27447(10) 0.05526(10) 0.3855(3) 0.0318(6) Uani 1 1 d . . .
K1 K 0.35119(2) 0.28991(2) 0.58033(6) 0.03568(17) Uani 1 1 d . . .
O50 O 0.37080(9) 0.32975(9) 0.2986(3) 0.0450(5) Uani 1 1 d . . .
H50A H 0.3813(14) 0.3213(14) 0.219(4) 0.068(12) Uiso 1 1 d . . .
H50B H 0.3815(16) 0.3574(17) 0.291(5) 0.074(15) Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O1 Cu1 O4 93.52(7) 13_556 . ?
O1 Cu1 O2 100.98(7) 13_556 . ?
O4 Cu1 O2 149.37(8) . . ?
O1 Cu1 N1 174.82(7) 13_556 . ?
O4 Cu1 N1 84.73(8) . . ?
O2 Cu1 N1 82.83(7) . . ?
O1 Cu1 O1 83.29(7) 13_556 . ?
O4 Cu1 O1 109.94(8) . . ?
O2 Cu1 O1 98.54(7) . . ?
N1 Cu1 O1 92.71(7) . . ?
O1 Cu1 K1 85.56(5) 13_556 13_556 ?
O4 Cu1 K1 168.57(6) . 13_556 ?
O2 Cu1 K1 41.34(5) . 13_556 ?
N1 Cu1 K1 95.19(5) . 13_556 ?
O1 Cu1 K1 58.63(5) . 13_556 ?
C1 O1 Cu1 129.97(15) . 13_556 ?
C1 O1 Cu1 116.72(14) . . ?
Cu1 O1 Cu1 96.71(7) 13_556 . ?
C1 O1 K1 125.86(14) . 13_556 ?
Cu1 O1 K1 89.14(6) 13_556 13_556 ?
Cu1 O1 K1 87.80(5) . 13_556 ?
C12 N1 C14 113.20(18) . . ?
C12 N1 C11 108.46(18) . . ?
C14 N1 C11 112.61(18) . . ?
C12 N1 Cu1 103.59(14) . . ?
C14 N1 Cu1 109.06(14) . . ?
C11 N1 Cu1 109.51(13) . . ?
C15 O4 Cu1 116.86(16) . . ?
C15 O4 K1 117.31(15) . . ?
Cu1 O4 K1 114.36(8) . . ?
C3 C2 C1 121.4(2) . . ?
C10 C11 N1 113.81(18) . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 C9 118.6(2) . . ?
C5 C4 C9 119.7(2) . . ?
C8 C7 C6 120.9(3) . . ?
C7 C8 C9 121.4(2) . . ?
O1 C1 C10 119.9(2) . . ?
O1 C1 C2 121.2(2) . . ?
C10 C1 C2 118.9(2) . . ?
C1 C10 C9 120.1(2) . . ?
C1 C10 C11 118.3(2) . . ?
C9 C10 C11 121.5(2) . . ?
C4 C9 C8 117.1(2) . . ?
C4 C9 C10 119.7(2) . . ?
C8 C9 C10 123.2(2) . . ?
N1 C14 C15 112.62(19) . . ?
O5 C15 O4 125.3(2) . . ?
O5 C15 C14 118.1(2) . . ?
O4 C15 C14 116.6(2) . . ?
O5 C15 K1 88.95(15) . . ?
O4 C15 K1 43.43(12) . . ?
C14 C15 K1 143.33(16) . . ?
C5 C6 C7 119.4(2) . . ?
C2 C3 C4 121.4(2) . . ?
N1 C12 C13 109.93(19) . . ?
C6 C5 C4 121.5(2) . . ?
C13 O2 Cu1 111.85(15) . . ?
C13 O2 K1 114.73(15) . 13_556 ?
Cu1 O2 K1 110.65(7) . 13_556 ?
C13 O3 K1 139.89(18) . 11_556 ?
C15 O5 K1 149.01(18) . 9_554 ?
O3 C13 O2 124.2(2) . . ?
O3 C13 C12 119.0(2) . . ?
O2 C13 C12 116.7(2) . . ?
O5 K1 O4 139.90(7) 5 . ?
O5 K1 O50 87.98(7) 5 . ?
O4 K1 O50 83.06(7) . . ?
O5 K1 O2 81.36(6) 5 13_556 ?
O4 K1 O2 96.80(6) . 13_556 ?
O50 K1 O2 163.25(7) . 13_556 ?
O5 K1 O3 135.73(7) 5 12_556 ?
O4 K1 O3 83.89(7) . 12_556 ?
O50 K1 O3 108.23(7) . 12_556 ?
O2 K1 O3 88.36(5) 13_556 12_556 ?
O5 K1 O50 81.68(7) 5 5 ?
O4 K1 O50 134.35(6) . 5 ?
O50 K1 O50 80.48(5) . 5 ?
O2 K1 O50 110.45(6) 13_556 5 ?
O3 K1 O50 61.88(7) 12_556 5 ?
O5 K1 O1 92.88(5) 5 13_556 ?
O4 K1 O1 53.61(5) . 13_556 ?
O50 K1 O1 107.20(6) . 13_556 ?
O2 K1 O1 60.83(4) 13_556 13_556 ?
O3 K1 O1 119.11(5) 12_556 13_556 ?
O50 K1 O1 170.53(6) 5 13_556 ?
O5 K1 C15 156.61(7) 5 . ?
O4 K1 C15 19.26(6) . . ?
O50 K1 C15 79.70(7) . . ?
O2 K1 C15 105.48(6) 13_556 . ?
O3 K1 C15 67.50(6) 12_556 . ?
O50 K1 C15 115.28(6) 5 . ?
O1 K1 C15 72.25(5) 13_556 . ?
O5 K1 Cu1 91.02(5) 5 13_556 ?
O4 K1 Cu1 72.75(4) . 13_556 ?
O50 K1 Cu1 140.66(6) . 13_556 ?
O2 K1 Cu1 28.01(3) 13_556 13_556 ?
O3 K1 Cu1 99.67(4) 12_556 13_556 ?
O50 K1 Cu1 138.20(5) 5 13_556 ?
O1 K1 Cu1 33.56(3) 13_556 13_556 ?
C15 K1 Cu1 86.22(4) . 13_556 ?
O5 K1 K1 122.81(5) 5 9_554 ?
O4 K1 K1 74.16(4) . 9_554 ?
O50 K1 K1 43.98(5) . 9_554 ?
O2 K1 K1 151.92(4) 13_556 9_554 ?
O3 K1 K1 64.55(4) 12_556 9_554 ?
O50 K1 K1 64.48(5) 5 9_554 ?
O1 K1 K1 124.89(3) 13_556 9_554 ?
C15 K1 K1 58.74(4) . 9_554 ?
Cu1 K1 K1 144.64(2) 13_556 9_554 ?
O5 K1 K1 60.55(5) 5 5 ?
O4 K1 K1 156.88(5) . 5 ?
O50 K1 K1 112.65(6) . 5 ?
O2 K1 K1 73.10(4) 13_556 5 ?
O3 K1 K1 75.24(5) 12_556 5 ?
O50 K1 K1 40.50(5) 5 5 ?
O1 K1 K1 130.03(3) 13_556 5 ?
C15 K1 K1 142.74(5) . 5 ?
Cu1 K1 K1 100.760(14) 13_556 5 ?
K1 K1 K1 104.787(17) 9_554 5 ?
K1 O50 K1 95.52(7) . 9_554 ?
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 1.9360(16) 13_556 ?
Cu1 O4 1.9364(18) . ?
Cu1 O2 2.0027(17) . ?
Cu1 N1 2.0076(18) . ?
Cu1 O1 2.2079(17) . ?
Cu1 K1 3.9905(7) 13_556 ?
O1 C1 1.328(3) . ?
O1 Cu1 1.9360(16) 13_556 ?
O1 K1 3.4098(18) 13_556 ?
N1 C12 1.473(3) . ?
N1 C14 1.482(3) . ?
N1 C11 1.502(3) . ?
O4 C15 1.283(3) . ?
O4 K1 2.6747(19) . ?
C2 C3 1.356(4) . ?
C2 C1 1.428(3) . ?
C11 C10 1.496(3) . ?
C4 C3 1.417(4) . ?
C4 C5 1.419(3) . ?
C4 C9 1.421(3) . ?
C7 C8 1.364(3) . ?
C7 C6 1.407(4) . ?
C8 C9 1.425(3) . ?
C1 C10 1.394(3) . ?
C10 C9 1.434(3) . ?
C14 C15 1.503(3) . ?
C15 O5 1.225(3) . ?
C15 K1 3.457(2) . ?
C6 C5 1.353(4) . ?
C12 C13 1.515(3) . ?
O2 C13 1.279(3) . ?
O2 K1 2.8169(18) 13_556 ?
O3 C13 1.235(3) . ?
O3 K1 2.826(2) 11_556 ?
O5 K1 2.6598(19) 9_554 ?
K1 O5 2.660(2) 5 ?
K1 O50 2.691(2) . ?
K1 O2 2.8169(18) 13_556 ?
K1 O3 2.826(2) 12_556 ?
K1 O50 2.877(2) 5 ?
K1 O1 3.4098(18) 13_556 ?
K1 Cu1 3.9905(7) 13_556 ?
K1 K1 4.1241(8) 9_554 ?
K1 K1 4.1243(8) 5 ?
O50 K1 2.877(2) 9_554 ?
