#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:36:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180147 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/44/7104429.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_7104429
loop_
_publ_author_name
'Galindo, Miguel A'
'Amantia, David'
'Clegg, William'
'Harrington, Ross W'
'Eyre, Richard J'
'Goss, Jonathon P'
'Briddon, Patrick R'
'McFarlane, William'
'Houlton, Andrew'
_publ_section_title
;
 Self-assembly of a bis(adeninyl)-Cu(I) complex: a cationic nucleobase
 duplex mimic.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2833
_journal_page_last               2835
_journal_paper_doi               10.1039/b817329j
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C20 H30 Cu N10 S4 +, P F6 -, H2 O'
_chemical_formula_sum            'C20 H32 Cu F6 N10 O P S4'
_chemical_formula_weight         765.31
_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                83.60(10)
_cell_angle_beta                 84.10(7)
_cell_angle_gamma                84.62(7)
_cell_formula_units_Z            2
_cell_length_a                   8.159(7)
_cell_length_b                   9.943(11)
_cell_length_c                   19.520(16)
_cell_measurement_reflns_used    5058
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.35
_cell_volume                     1560(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6894
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12221
_diffrn_reflns_theta_full        25.61
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         12221
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0533
_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)+(0.0876P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                8477
_reflns_number_total             12221
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b817329j.txt
_cod_data_source_block           ah95
_cod_database_code               7104429
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.41275(5) 0.41220(4) 0.33808(2) 0.01885(11) Uani 1 1 d . . .
N1 N -0.2265(3) 0.2798(3) 0.06050(13) 0.0184(6) Uani 1 1 d . . .
C2 C -0.2689(4) 0.3721(3) 0.10619(16) 0.0186(7) Uani 1 1 d . . .
H2 H -0.3819 0.3780 0.1240 0.022 Uiso 1 1 calc R . .
N3 N -0.1754(3) 0.4565(3) 0.13012(13) 0.0182(6) Uani 1 1 d . . .
C4 C -0.0192(4) 0.4419(3) 0.09994(16) 0.0170(6) Uani 1 1 d . . .
C5 C 0.0429(4) 0.3522(3) 0.05228(15) 0.0146(6) Uani 1 1 d . . .
C6 C -0.0674(4) 0.2658(3) 0.03230(16) 0.0159(6) Uani 1 1 d . . .
N6 N -0.0254(4) 0.1721(3) -0.01173(15) 0.0195(6) Uani 1 1 d . . .
H6A H 0.057(5) 0.167(3) -0.0325(18) 0.018(10) Uiso 1 1 d . . .
H6B H -0.097(4) 0.124(3) -0.0238(17) 0.021(9) Uiso 1 1 d . . .
N7 N 0.2085(3) 0.3679(2) 0.03148(13) 0.0163(5) Uani 1 1 d . . .
C8 C 0.2425(4) 0.4667(3) 0.06625(16) 0.0188(7) Uani 1 1 d . . .
H8 H 0.3483 0.5009 0.0622 0.023 Uiso 1 1 calc R . .
N9 N 0.1102(3) 0.5157(2) 0.10908(13) 0.0171(5) Uani 1 1 d . . .
C10 C 0.1083(4) 0.6200(3) 0.15648(16) 0.0200(7) Uani 1 1 d . . .
H10A H -0.0043 0.6665 0.1620 0.024 Uiso 1 1 calc R . .
H10B H 0.1849 0.6885 0.1363 0.024 Uiso 1 1 calc R . .
C11 C 0.1589(4) 0.5601(3) 0.22754(16) 0.0194(7) Uani 1 1 d . . .
H11A H 0.0831 0.4906 0.2472 0.023 Uiso 1 1 calc R . .
H11B H 0.1467 0.6329 0.2588 0.023 Uiso 1 1 calc R . .
S12 S 0.37084(9) 0.48287(7) 0.22462(4) 0.01726(17) Uani 1 1 d . . .
C13 C 0.4906(4) 0.6295(3) 0.21150(17) 0.0235(7) Uani 1 1 d . . .
H13A H 0.6052 0.6001 0.1942 0.028 Uiso 1 1 calc R . .
H13B H 0.4439 0.6949 0.1750 0.028 Uiso 1 1 calc R . .
C14 C 0.4963(4) 0.7026(3) 0.27562(18) 0.0265(8) Uani 1 1 d . . .
H14A H 0.3853 0.7481 0.2874 0.032 Uiso 1 1 calc R . .
H14B H 0.5743 0.7741 0.2644 0.032 Uiso 1 1 calc R . .
S15 S 0.55821(10) 0.59370(9) 0.35091(4) 0.02451(19) Uani 1 1 d . . .
C16 C 0.7685(4) 0.5373(4) 0.3213(2) 0.0345(9) Uani 1 1 d . . .
H16A H 0.8176 0.4761 0.3580 0.052 Uiso 1 1 calc R . .
H16B H 0.8336 0.6161 0.3097 0.052 Uiso 1 1 calc R . .
H16C H 0.7683 0.4891 0.2801 0.052 Uiso 1 1 calc R . .
N21 N 0.2934(3) -0.0528(3) 0.07237(14) 0.0191(6) Uani 1 1 d . . .
C22 C 0.2529(4) 0.0406(3) 0.11744(17) 0.0209(7) Uani 1 1 d . . .
H22 H 0.1417 0.0793 0.1189 0.025 Uiso 1 1 calc R . .
N23 N 0.3470(3) 0.0868(3) 0.16049(14) 0.0196(6) Uani 1 1 d . . .
C24 C 0.5020(4) 0.0266(3) 0.15326(16) 0.0160(6) Uani 1 1 d . . .
C25 C 0.5637(4) -0.0679(3) 0.10810(16) 0.0172(6) Uani 1 1 d . . .
C26 C 0.4515(4) -0.1111(3) 0.06654(16) 0.0167(6) Uani 1 1 d . . .
N26 N 0.4881(4) -0.2067(3) 0.02296(15) 0.0209(6) Uani 1 1 d . . .
H26A H 0.572(5) -0.241(4) 0.017(2) 0.038(13) Uiso 1 1 d . . .
H26B H 0.412(5) -0.222(4) -0.0051(19) 0.033(10) Uiso 1 1 d . . .
N27 N 0.7307(3) -0.1060(3) 0.11504(14) 0.0198(6) Uani 1 1 d . . .
C28 C 0.7642(4) -0.0341(3) 0.16355(16) 0.0198(7) Uani 1 1 d . . .
H28 H 0.8710 -0.0380 0.1793 0.024 Uiso 1 1 calc R . .
N29 N 0.6321(3) 0.0473(3) 0.18968(13) 0.0180(5) Uani 1 1 d . . .
C30 C 0.6282(4) 0.1399(3) 0.24333(16) 0.0207(7) Uani 1 1 d . . .
H30A H 0.5736 0.2291 0.2269 0.025 Uiso 1 1 calc R . .
H30B H 0.7429 0.1538 0.2516 0.025 Uiso 1 1 calc R . .
C31 C 0.5362(4) 0.0851(3) 0.31102(17) 0.0239(7) Uani 1 1 d . . .
H31A H 0.5886 -0.0048 0.3276 0.029 Uiso 1 1 calc R . .
H31B H 0.4198 0.0747 0.3039 0.029 Uiso 1 1 calc R . .
S32 S 0.54431(10) 0.20511(8) 0.37448(4) 0.02519(19) Uani 1 1 d . . .
C33 C 0.3856(5) 0.1485(4) 0.44190(18) 0.0346(9) Uani 1 1 d . . .
H33A H 0.3939 0.0480 0.4476 0.041 Uiso 1 1 calc R . .
H33B H 0.4085 0.1791 0.4863 0.041 Uiso 1 1 calc R . .
C34 C 0.2109(5) 0.1994(3) 0.42771(19) 0.0314(8) Uani 1 1 d . . .
H34A H 0.1354 0.1696 0.4684 0.038 Uiso 1 1 calc R . .
H34B H 0.1817 0.1561 0.3878 0.038 Uiso 1 1 calc R . .
S35 S 0.17511(10) 0.38201(8) 0.40932(4) 0.02303(18) Uani 1 1 d . . .
C36 C 0.2129(5) 0.4402(4) 0.49069(18) 0.0329(8) Uani 1 1 d . . .
H36A H 0.1981 0.5396 0.4871 0.049 Uiso 1 1 calc R . .
H36B H 0.3262 0.4097 0.5011 0.049 Uiso 1 1 calc R . .
H36C H 0.1348 0.4026 0.5278 0.049 Uiso 1 1 calc R . .
P P 1.00840(11) 0.88208(9) 0.35739(5) 0.0292(2) Uani 1 1 d U . .
F1 F 1.1855(9) 0.9247(9) 0.3271(3) 0.0469(15) Uani 0.775(12) 1 d PU A 1
F2 F 0.9663(8) 0.8468(4) 0.2862(3) 0.0543(14) Uani 0.775(12) 1 d PU A 1
F3 F 0.8313(4) 0.8395(3) 0.3929(3) 0.0457(14) Uani 0.775(12) 1 d PU A 1
F4 F 1.0513(7) 0.9133(4) 0.4336(2) 0.0470(12) Uani 0.775(12) 1 d PU A 1
F1A F 1.189(3) 0.927(3) 0.3504(17) 0.070(6) Uani 0.225(12) 1 d PU A 2
F2A F 1.063(3) 0.8679(16) 0.2674(8) 0.068(5) Uani 0.225(12) 1 d PU A 2
F3A F 0.8351(16) 0.8444(12) 0.3358(15) 0.073(7) Uani 0.225(12) 1 d PU A 2
F4A F 0.958(3) 0.913(2) 0.4238(8) 0.080(6) Uani 0.225(12) 1 d PU A 2
F5 F 0.9360(3) 1.0366(2) 0.33918(15) 0.0521(7) Uani 1 1 d U A .
F6 F 1.0819(3) 0.72755(19) 0.37377(11) 0.0372(5) Uani 1 1 d U A .
O O 0.1082(4) 0.2413(3) 0.24703(17) 0.0461(7) Uani 1 1 d D . .
H2O H 0.066(7) 0.179(4) 0.274(2) 0.085(19) Uiso 1 1 d D . .
H1O H 0.190(5) 0.199(5) 0.226(3) 0.09(2) Uiso 1 1 d 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
S12 Cu S15 94.09(9) . . ?
S12 Cu S32 123.94(8) . . ?
S12 Cu S35 114.36(7) . . ?
S15 Cu S32 113.47(8) . . ?
S15 Cu S35 117.89(8) . . ?
S32 Cu S35 95.02(9) . . ?
C2 N1 C6 118.9(3) . . ?
N1 C2 N3 129.5(3) . . ?
C2 N3 C4 110.0(3) . . ?
N3 C4 C5 127.2(3) . . ?
N3 C4 N9 126.8(3) . . ?
C5 C4 N9 106.0(3) . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 N7 111.0(3) . . ?
C6 C5 N7 131.5(3) . . ?
N1 C6 C5 117.0(3) . . ?
N1 C6 N6 118.5(3) . . ?
C5 C6 N6 124.5(3) . . ?
C5 N7 C8 103.6(3) . . ?
N7 C8 N9 113.8(3) . . ?
C4 N9 C8 105.5(3) . . ?
C4 N9 C10 126.8(3) . . ?
C8 N9 C10 127.6(3) . . ?
N9 C10 C11 112.0(3) . . ?
C10 C11 S12 113.2(2) . . ?
Cu S12 C11 104.84(13) . . ?
Cu S12 C13 99.44(14) . . ?
C11 S12 C13 102.45(17) . . ?
S12 C13 C14 115.0(2) . . ?
C13 C14 S15 114.5(2) . . ?
Cu S15 C14 97.78(13) . . ?
Cu S15 C16 103.15(14) . . ?
C14 S15 C16 101.09(19) . . ?
C22 N21 C26 118.8(3) . . ?
N21 C22 N23 129.2(3) . . ?
C22 N23 C24 110.2(3) . . ?
N23 C24 C25 127.5(3) . . ?
N23 C24 N29 126.6(3) . . ?
C25 C24 N29 105.9(3) . . ?
C24 C25 C26 117.0(3) . . ?
C24 C25 N27 110.9(3) . . ?
C26 C25 N27 132.0(3) . . ?
N21 C26 C25 117.3(3) . . ?
N21 C26 N26 117.9(3) . . ?
C25 C26 N26 124.8(3) . . ?
C25 N27 C28 103.2(3) . . ?
N27 C28 N29 114.6(3) . . ?
C24 N29 C28 105.3(3) . . ?
C24 N29 C30 126.4(3) . . ?
C28 N29 C30 128.2(3) . . ?
N29 C30 C31 111.8(3) . . ?
C30 C31 S32 108.1(2) . . ?
Cu S32 C31 110.13(13) . . ?
Cu S32 C33 98.20(15) . . ?
C31 S32 C33 101.53(18) . . ?
S32 C33 C34 114.5(3) . . ?
C33 C34 S35 115.1(3) . . ?
Cu S35 C34 96.59(15) . . ?
Cu S35 C36 105.17(14) . . ?
C34 S35 C36 101.67(19) . . ?
F1 P F2 92.6(3) . . ?
F1 P F3 176.5(3) . . ?
F1 P F4 88.6(3) . . ?
F1 P F5 88.7(4) . . ?
F1 P F6 90.7(4) . . ?
F2 P F3 90.9(2) . . ?
F2 P F4 177.8(2) . . ?
F2 P F5 90.0(2) . . ?
F2 P F6 88.9(2) . . ?
F3 P F4 87.9(2) . . ?
F3 P F5 91.80(18) . . ?
F3 P F6 88.87(17) . . ?
F4 P F5 91.9(2) . . ?
F4 P F6 89.2(2) . . ?
F1A P F2A 80.4(11) . . ?
F1A P F3A 160.0(12) . . ?
F1A P F4A 99.6(13) . . ?
F1A P F5 90.8(11) . . ?
F1A P F6 88.9(11) . . ?
F2A P F3A 80.2(9) . . ?
F2A P F4A 171.3(9) . . ?
F2A P F5 89.7(5) . . ?
F2A P F6 89.0(5) . . ?
F3A P F4A 98.9(11) . . ?
F3A P F5 84.5(5) . . ?
F3A P F6 95.3(5) . . ?
F4A P F5 81.5(8) . . ?
F4A P F6 99.7(8) . . ?
F5 P F6 178.72(15) . . ?
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
Cu S12 2.298(2) . ?
Cu S15 2.300(2) . ?
Cu S32 2.305(3) . ?
Cu S35 2.290(2) . ?
N1 C2 1.348(4) . ?
N1 C6 1.358(4) . ?
C2 N3 1.337(4) . ?
N3 C4 1.350(4) . ?
C4 C5 1.386(4) . ?
C4 N9 1.378(4) . ?
C5 C6 1.411(4) . ?
C5 N7 1.389(4) . ?
C6 N6 1.335(4) . ?
N7 C8 1.319(4) . ?
C8 N9 1.382(4) . ?
N9 C10 1.462(4) . ?
C10 C11 1.529(5) . ?
C11 S12 1.823(3) . ?
S12 C13 1.811(4) . ?
C13 C14 1.523(5) . ?
C14 S15 1.812(4) . ?
S15 C16 1.812(4) . ?
N21 C22 1.346(4) . ?
N21 C26 1.363(4) . ?
C22 N23 1.338(4) . ?
N23 C24 1.348(4) . ?
C24 C25 1.385(4) . ?
C24 N29 1.380(4) . ?
C25 C26 1.409(4) . ?
C25 N27 1.396(4) . ?
C26 N26 1.338(4) . ?
N27 C28 1.312(4) . ?
C28 N29 1.375(4) . ?
N29 C30 1.466(4) . ?
C30 C31 1.522(5) . ?
C31 S32 1.823(4) . ?
S32 C33 1.830(4) . ?
C33 C34 1.509(5) . ?
C34 S35 1.813(4) . ?
S35 C36 1.814(4) . ?
P F1 1.581(6) . ?
P F2 1.550(4) . ?
P F3 1.610(3) . ?
P F4 1.631(4) . ?
P F1A 1.56(2) . ?
P F2A 1.784(16) . ?
P F3A 1.604(12) . ?
P F4A 1.379(14) . ?
P F5 1.608(3) . ?
P F6 1.606(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A N27 0.75(4) 2.33(4) 3.047(5) 162(3) 2_655
N6 H6B N21 0.86(4) 2.15(4) 2.987(4) 164(3) 2
N26 H26A N7 0.74(4) 2.28(4) 2.987(5) 161(4) 2_655
N26 H26B N1 0.90(4) 2.10(4) 3.001(4) 172(3) 2
O H1O N23 0.849(19) 2.06(2) 2.890(5) 167(6) .
