#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324920.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_4324920
loop_
_publ_author_name
'Rajneesh Kumar Prajapati'
'Sandeep Verma'
_publ_section_title
;
 Adenine Coordination around a Cu6I6 Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3180
_journal_page_last               3182
_journal_paper_doi               10.1021/ic200188a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C8 H8 Cu3 I3 N6 S'
_chemical_formula_sum            'C8 H8 Cu3 I3 N6 S'
_chemical_formula_weight         791.58
_chemical_name_common            9-(2-thiocyanatoethyl)adenine_CuI
_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                114.115(5)
_cell_angle_beta                 97.896(5)
_cell_angle_gamma                101.700(5)
_cell_formula_units_Z            2
_cell_length_a                   7.186(5)
_cell_length_b                   10.847(5)
_cell_length_c                   12.141(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.13
_cell_volume                     819.7(8)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'diamond 3.1d'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi-Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4180
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    9.632
_exptl_absorpt_correction_T_max  0.5129
_exptl_absorpt_correction_T_min  0.3260
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.207
_exptl_crystal_description       Niddle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.002
_refine_diff_density_min         -1.834
_refine_diff_density_rms         0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0455
_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)+(0.0873P)²+1.2753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                2334
_reflns_number_total             2797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200188a_si_002_2.cif
_cod_data_source_block           Complex-2
_cod_database_code               4324920
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
I3 I -0.32314(9) 1.13398(7) -0.16921(6) 0.0143(2) Uani 1 1 d .
I1 I -0.10693(8) 0.08216(6) 0.16422(6) 0.0131(2) Uani 1 1 d .
I2 I -0.45948(9) 0.71229(7) -0.17619(6) 0.0153(2) Uani 1 1 d .
Cu3 Cu -0.21216(19) 0.96586(14) -0.08261(13) 0.0202(3) Uani 1 1 d .
Cu2 Cu -0.37348(19) 0.81873(14) 0.06455(12) 0.0194(3) Uani 1 1 d .
Cu1 Cu -0.22929(19) 0.24193(13) 0.07028(12) 0.0181(3) Uani 1 1 d .
S1 S 0.5244(4) 0.8004(3) 0.4497(3) 0.0318(7) Uani 1 1 d .
C6 C -0.1972(13) 0.6045(11) 0.1104(10) 0.017(2) Uani 1 1 d .
N6 N -0.2691(11) 0.5206(9) -0.0088(8) 0.0147(18) Uani 1 1 d .
H6A H -0.3323 0.5483 -0.0553 0.018 Uiso 1 1 calc R
H6B H -0.2530 0.4379 -0.0405 0.018 Uiso 1 1 calc R
N9 N 0.0833(12) 0.6086(8) 0.3748(8) 0.0156(18) Uani 1 1 d .
N3 N -0.0341(12) 0.7992(9) 0.3664(8) 0.0184(19) Uani 1 1 d .
N10 N 0.7230(15) 0.6358(11) 0.5238(10) 0.032(2) Uani 1 1 d .
C11 C 0.6363(17) 0.7058(13) 0.4948(11) 0.028(3) Uani 1 1 d .
C8 C 0.0604(13) 0.4735(10) 0.2874(10) 0.015(2) Uani 1 1 d .
H8 H 0.1166 0.4105 0.3032 0.018 Uiso 1 1 calc R
C9 C 0.1918(16) 0.6751(11) 0.5049(10) 0.021(2) Uani 1 1 d .
H9A H 0.2571 0.6113 0.5197 0.026 Uiso 1 1 calc R
H9B H 0.1006 0.6924 0.5576 0.026 Uiso 1 1 calc R
N1 N -0.2238(13) 0.7365(9) 0.1599(8) 0.0197(19) Uani 1 1 d .
N7 N -0.0501(12) 0.4430(8) 0.1782(8) 0.0174(19) Uani 1 1 d .
C10 C 0.3429(15) 0.8128(12) 0.5400(11) 0.021(2) Uani 1 1 d .
H10A H 0.4100 0.8521 0.6271 0.025 Uiso 1 1 calc R
H10B H 0.2752 0.8784 0.5312 0.025 Uiso 1 1 calc R
C2 C -0.1432(17) 0.8234(11) 0.2831(10) 0.023(2) Uani 1 1 d .
H2 H -0.1670 0.9110 0.3133 0.028 Uiso 1 1 calc R
C5 C -0.1003(14) 0.5674(11) 0.1953(10) 0.017(2) Uani 1 1 d .
C4 C -0.0218(13) 0.6687(10) 0.3153(9) 0.0097(19) 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'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 '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
Cu1 I3 Cu3 66.04(5) 1_565 .
Cu1 I3 Cu2 66.23(5) 1_565 2_475
Cu3 I3 Cu2 100.68(5) . 2_475
Cu1 I1 Cu3 64.86(5) . 1_545
Cu1 I1 Cu3 106.23(5) . 2_565
Cu3 I1 Cu3 72.92(5) 1_545 2_565
Cu1 I1 Cu2 111.18(6) . 1_545
Cu3 I1 Cu2 68.25(4) 1_545 1_545
Cu3 I1 Cu2 104.65(6) 2_565 1_545
Cu2 I2 Cu3 71.15(4) . .
Cu2 I2 Cu1 65.20(5) . 2_465
Cu3 I2 Cu1 103.70(6) . 2_465
I2 Cu3 I3 114.70(6) . .
I2 Cu3 I1 111.32(5) . 1_565
I3 Cu3 I1 113.35(6) . 1_565
I2 Cu3 I1 103.64(6) . 2_565
I3 Cu3 I1 105.80(5) . 2_565
I1 Cu3 I1 107.08(5) 1_565 2_565
I2 Cu3 Cu1 134.05(7) . 1_565
I3 Cu3 Cu1 55.84(5) . 1_565
I1 Cu3 Cu1 57.54(4) 1_565 1_565
I1 Cu3 Cu1 122.31(6) 2_565 1_565
I2 Cu3 Cu2 53.81(4) . .
I3 Cu3 Cu2 135.01(6) . .
I1 Cu3 Cu2 57.52(5) 1_565 .
I1 Cu3 Cu2 119.10(6) 2_565 .
Cu1 Cu3 Cu2 98.68(7) 1_565 .
N1 Cu2 I2 122.7(3) . .
N1 Cu2 I3 105.3(3) . 2_475
I2 Cu2 I3 114.99(6) . 2_475
N1 Cu2 I1 97.7(2) . 1_565
I2 Cu2 I1 109.26(5) . 1_565
I3 Cu2 I1 104.10(6) 2_475 1_565
N1 Cu2 Cu1 137.3(3) . 2_465
I2 Cu2 Cu1 60.23(4) . 2_465
I3 Cu2 Cu1 54.76(5) 2_475 2_465
I1 Cu2 Cu1 122.47(6) 1_565 2_465
N1 Cu2 Cu3 126.7(3) . .
I2 Cu2 Cu3 55.04(5) . .
I3 Cu2 Cu3 123.92(6) 2_475 .
I1 Cu2 Cu3 54.23(4) 1_565 .
Cu1 Cu2 Cu3 91.36(6) 2_465 .
N7 Cu1 I3 121.7(2) . 1_545
N7 Cu1 I1 106.4(2) . .
I3 Cu1 I1 115.70(6) 1_545 .
N7 Cu1 I2 95.0(3) . 2_465
I3 Cu1 I2 113.57(6) 1_545 2_465
I1 Cu1 I2 100.71(5) . 2_465
N7 Cu1 Cu3 140.8(2) . 1_545
I3 Cu1 Cu3 58.12(4) 1_545 1_545
I1 Cu1 Cu3 57.60(5) . 1_545
I2 Cu1 Cu3 121.99(6) 2_465 1_545
N7 Cu1 Cu2 122.9(2) . 2_465
I3 Cu1 Cu2 59.00(4) 1_545 2_465
I1 Cu1 Cu2 124.43(6) . 2_465
I2 Cu1 Cu2 54.57(5) 2_465 2_465
Cu3 Cu1 Cu2 91.82(6) 1_545 2_465
C11 S1 C10 99.2(5) . .
N6 C6 N1 119.5(9) . .
N6 C6 C5 124.5(10) . .
N1 C6 C5 115.9(10) . .
C8 N9 C4 106.4(8) . .
C8 N9 C9 126.8(8) . .
C4 N9 C9 126.8(8) . .
C4 N3 C2 110.4(9) . .
N10 C11 S1 177.0(10) . .
N7 C8 N9 112.5(8) . .
N9 C9 C10 112.2(8) . .
C2 N1 C6 118.5(8) . .
C2 N1 Cu2 115.5(7) . .
C6 N1 Cu2 126.0(7) . .
C8 N7 C5 104.8(8) . .
C8 N7 Cu1 119.0(7) . .
C5 N7 Cu1 125.6(7) . .
C9 C10 S1 115.1(8) . .
N3 C2 N1 128.4(9) . .
C4 C5 C6 118.1(10) . .
C4 C5 N7 110.3(8) . .
C6 C5 N7 131.3(10) . .
N3 C4 C5 128.2(9) . .
N3 C4 N9 125.7(9) . .
C5 C4 N9 106.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I3 Cu1 2.5766(18) 1_565
I3 Cu3 2.6443(16) .
I3 Cu2 2.704(2) 2_475
I1 Cu1 2.6523(16) .
I1 Cu3 2.6543(19) 1_545
I1 Cu3 2.683(2) 2_565
I1 Cu2 2.7596(18) 1_545
I2 Cu2 2.5913(18) .
I2 Cu3 2.6314(18) .
I2 Cu1 2.761(2) 2_465
Cu3 I1 2.6543(19) 1_565
Cu3 I1 2.683(2) 2_565
Cu3 Cu1 2.846(2) 1_565
Cu3 Cu2 3.038(2) .
Cu2 N1 2.045(8) .
Cu2 I3 2.704(2) 2_475
Cu2 I1 2.7596(18) 1_565
Cu2 Cu1 2.887(3) 2_465
Cu1 N7 2.048(8) .
Cu1 I3 2.5766(18) 1_545
Cu1 I2 2.761(2) 2_465
Cu1 Cu3 2.846(2) 1_545
Cu1 Cu2 2.887(3) 2_465
S1 C11 1.635(13) .
S1 C10 1.807(10) .
C6 N6 1.310(13) .
C6 N1 1.373(14) .
C6 C5 1.403(14) .
N9 C8 1.373(13) .
N9 C4 1.397(12) .
N9 C9 1.458(13) .
N3 C4 1.321(12) .
N3 C2 1.338(13) .
N10 C11 1.199(15) .
C8 N7 1.320(13) .
C9 C10 1.512(15) .
N1 C2 1.360(13) .
N7 C5 1.408(13) .
C5 C4 1.365(14) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cu2 I2 Cu3 I3 -128.90(7) . .
Cu1 I2 Cu3 I3 -71.54(7) 2_465 .
Cu2 I2 Cu3 I1 1.48(4) . 1_565
Cu1 I2 Cu3 I1 58.84(6) 2_465 1_565
Cu2 I2 Cu3 I1 116.26(6) . 2_565
Cu1 I2 Cu3 I1 173.62(4) 2_465 2_565
Cu2 I2 Cu3 Cu1 -63.42(8) . 1_565
Cu1 I2 Cu3 Cu1 -6.06(10) 2_465 1_565
Cu1 I2 Cu3 Cu2 57.36(5) 2_465 .
Cu1 I3 Cu3 I2 127.79(7) 1_565 .
Cu2 I3 Cu3 I2 69.97(7) 2_475 .
Cu1 I3 Cu3 I1 -1.59(4) 1_565 1_565
Cu2 I3 Cu3 I1 -59.41(6) 2_475 1_565
Cu1 I3 Cu3 I1 -118.64(6) 1_565 2_565
Cu2 I3 Cu3 I1 -176.46(4) 2_475 2_565
Cu2 I3 Cu3 Cu1 -57.82(6) 2_475 1_565
Cu1 I3 Cu3 Cu2 65.12(8) 1_565 .
Cu2 I3 Cu3 Cu2 7.30(11) 2_475 .
Cu3 I2 Cu2 N1 -114.6(3) . .
Cu1 I2 Cu2 N1 129.7(3) 2_465 .
Cu3 I2 Cu2 I3 115.18(7) . 2_475
Cu1 I2 Cu2 I3 -0.51(4) 2_465 2_475
Cu3 I2 Cu2 I1 -1.40(4) . 1_565
Cu1 I2 Cu2 I1 -117.09(6) 2_465 1_565
Cu3 I2 Cu2 Cu1 115.68(6) . 2_465
Cu1 I2 Cu2 Cu3 -115.68(6) 2_465 .
I2 Cu3 Cu2 N1 107.6(3) . .
I3 Cu3 Cu2 N1 -162.4(3) . .
I1 Cu3 Cu2 N1 -70.8(3) 1_565 .
I1 Cu3 Cu2 N1 21.8(3) 2_565 .
Cu1 Cu3 Cu2 N1 -113.0(3) 1_565 .
I3 Cu3 Cu2 I2 90.03(9) . .
I1 Cu3 Cu2 I2 -178.37(5) 1_565 .
I1 Cu3 Cu2 I2 -85.83(7) 2_565 .
Cu1 Cu3 Cu2 I2 139.44(6) 1_565 .
I2 Cu3 Cu2 I3 -98.69(7) . 2_475
I3 Cu3 Cu2 I3 -8.65(13) . 2_475
I1 Cu3 Cu2 I3 82.95(7) 1_565 2_475
I1 Cu3 Cu2 I3 175.48(5) 2_565 2_475
Cu1 Cu3 Cu2 I3 40.75(9) 1_565 2_475
I2 Cu3 Cu2 I1 178.37(5) . 1_565
I3 Cu3 Cu2 I1 -91.60(9) . 1_565
I1 Cu3 Cu2 I1 92.53(7) 2_565 1_565
Cu1 Cu3 Cu2 I1 -42.20(5) 1_565 1_565
I2 Cu3 Cu2 Cu1 -51.49(5) . 2_465
I3 Cu3 Cu2 Cu1 38.54(10) . 2_465
I1 Cu3 Cu2 Cu1 130.14(5) 1_565 2_465
I1 Cu3 Cu2 Cu1 -137.32(6) 2_565 2_465
Cu1 Cu3 Cu2 Cu1 87.95(6) 1_565 2_465
Cu3 I1 Cu1 N7 -140.3(3) 1_545 .
Cu3 I1 Cu1 N7 -78.6(3) 2_565 .
Cu2 I1 Cu1 N7 168.1(3) 1_545 .
Cu3 I1 Cu1 I3 -1.63(4) 1_545 1_545
Cu3 I1 Cu1 I3 60.03(7) 2_565 1_545
Cu2 I1 Cu1 I3 -53.25(7) 1_545 1_545
Cu3 I1 Cu1 I2 121.24(6) 1_545 2_465
Cu3 I1 Cu1 I2 -177.10(4) 2_565 2_465
Cu2 I1 Cu1 I2 69.62(7) 1_545 2_465
Cu3 I1 Cu1 Cu3 61.67(6) 2_565 1_545
Cu2 I1 Cu1 Cu3 -51.62(6) 1_545 1_545
Cu3 I1 Cu1 Cu2 67.09(7) 1_545 2_465
Cu3 I1 Cu1 Cu2 128.75(7) 2_565 2_465
Cu2 I1 Cu1 Cu2 15.47(9) 1_545 2_465
C10 S1 C11 N10 172(21) . .
C4 N9 C8 N7 -0.2(11) . .
C9 N9 C8 N7 178.5(9) . .
C8 N9 C9 C10 126.1(10) . .
C4 N9 C9 C10 -55.5(13) . .
N6 C6 N1 C2 -178.1(9) . .
C5 C6 N1 C2 4.8(13) . .
N6 C6 N1 Cu2 1.1(13) . .
C5 C6 N1 Cu2 -175.9(7) . .
I2 Cu2 N1 C2 162.6(6) . .
I3 Cu2 N1 C2 -63.3(8) 2_475 .
I1 Cu2 N1 C2 43.7(8) 1_565 .
Cu1 Cu2 N1 C2 -117.4(7) 2_465 .
Cu3 Cu2 N1 C2 94.3(8) . .
I2 Cu2 N1 C6 -16.7(9) . .
I3 Cu2 N1 C6 117.5(8) 2_475 .
I1 Cu2 N1 C6 -135.6(8) 1_565 .
Cu1 Cu2 N1 C6 63.3(9) 2_465 .
Cu3 Cu2 N1 C6 -84.9(8) . .
N9 C8 N7 C5 0.9(11) . .
N9 C8 N7 Cu1 -145.6(7) . .
I3 Cu1 N7 C8 -150.8(7) 1_545 .
I1 Cu1 N7 C8 -15.2(8) . .
I2 Cu1 N7 C8 87.5(8) 2_465 .
Cu3 Cu1 N7 C8 -73.7(9) 1_545 .
Cu2 Cu1 N7 C8 138.0(7) 2_465 .
I3 Cu1 N7 C5 70.3(9) 1_545 .
I1 Cu1 N7 C5 -154.2(7) . .
I2 Cu1 N7 C5 -51.4(8) 2_465 .
Cu3 Cu1 N7 C5 147.3(6) 1_545 .
Cu2 Cu1 N7 C5 -1.0(9) 2_465 .
N9 C9 C10 S1 -58.4(11) . .
C11 S1 C10 C9 -66.0(9) . .
C4 N3 C2 N1 -4.5(15) . .
C6 N1 C2 N3 1.3(17) . .
Cu2 N1 C2 N3 -178.0(9) . .
N6 C6 C5 C4 175.8(9) . .
N1 C6 C5 C4 -7.3(13) . .
N6 C6 C5 N7 2.6(17) . .
N1 C6 C5 N7 179.4(9) . .
C8 N7 C5 C4 -1.3(11) . .
Cu1 N7 C5 C4 142.3(7) . .
C8 N7 C5 C6 172.4(10) . .
Cu1 N7 C5 C6 -44.1(14) . .
C2 N3 C4 C5 1.4(14) . .
C2 N3 C4 N9 178.8(9) . .
C6 C5 C4 N3 4.4(15) . .
N7 C5 C4 N3 179.0(9) . .
C6 C5 C4 N9 -173.4(8) . .
N7 C5 C4 N9 1.2(10) . .
C8 N9 C4 N3 -178.5(9) . .
C9 N9 C4 N3 2.8(15) . .
C8 N9 C4 C5 -0.6(10) . .
C9 N9 C4 C5 -179.3(9) . .
