#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:03:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179465 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/62/4336268.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_4336268
loop_
_publ_author_name
'Pilar Amo-Ochoa'
'Oscar Castillo'
'Carlos J. Gómez-García'
'Khaled Hassanein'
'Sandeep Verma'
'Jitendra Kumar'
'Félix Zamora'
_publ_contact_author
;
 Pilar Amo-Ochoa. Departamento de Quimica Inorganica. 
 Universidad Autonoma de Madrid, E-28049 Madrid, Spain
;
_publ_contact_author_email       pilar.amo@ehu.es
_publ_contact_author_fax         '+34-914 973 200'
_publ_contact_author_phone       '+34-914 974 833'
_publ_section_title
;
 Semiconductive and Magnetic One-Dimensional Coordination Polymers of
 Cu(II) with Modified Nucleobases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11428
_journal_page_last               11437
_journal_paper_doi               10.1021/ic401758w
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H34 Cu3 N8 O20, 4(H2 O)'
_chemical_formula_structural     'C28 H34 Cu3 N8 O20, 4(H2 O)'
_chemical_formula_sum            'C28 H42 Cu3 N8 O24'
_chemical_formula_weight         1065.32
_chemical_name_systematic
;
catena-poly{[diaquabis(mu-hidroxido)tetrakis(Thymine-1-acetato)tricopper(II)] 
tetrahydrate}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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           SHELXL97
_cell_angle_alpha                105.241(5)
_cell_angle_beta                 100.679(4)
_cell_angle_gamma                101.897(4)
_cell_formula_units_Z            1
_cell_length_a                   5.567(2)
_cell_length_b                   12.438(7)
_cell_length_c                   14.775(9)
_cell_measurement_reflns_used    6655
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.51
_cell_measurement_theta_min      3.20
_cell_volume                     934.3(8)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6655
_diffrn_reflns_theta_full        76.51
_diffrn_reflns_theta_max         76.51
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.958
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             545
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0445
_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)+(0.0799P)²+1.7645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                3358
_reflns_number_total             3795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401758w_si_002_3.cif
_cod_data_source_block           compound-3
_cod_database_code               4336268
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
Cu1 Cu 0.0000 0.0000 0.5000 0.01156(18) Uani 1 2 d S
Cu2 Cu -0.51639(8) -0.11558(4) 0.51305(3) 0.01225(16) Uani 1 1 d .
N11 N -0.4121(6) -0.4563(2) 0.3360(2) 0.0183(6) Uani 1 1 d .
C12 C -0.4935(7) -0.5507(3) 0.3651(3) 0.0190(7) Uani 1 1 d .
N13 N -0.7376(6) -0.6155(2) 0.3179(2) 0.0201(6) Uani 1 1 d .
H13 H -0.7927 -0.6751 0.3349 0.024 Uiso 1 1 calc R
C14 C -0.9066(7) -0.5960(3) 0.2456(3) 0.0193(7) Uani 1 1 d .
C15 C -0.8026(7) -0.4994(3) 0.2146(3) 0.0220(7) Uani 1 1 d .
C16 C -0.5645(7) -0.4343(3) 0.2612(3) 0.0224(7) Uani 1 1 d .
H16 H -0.4987 -0.3712 0.2422 0.027 Uiso 1 1 calc R
O17 O -0.3582(5) -0.5760(2) 0.42762(19) 0.0220(5) Uani 1 1 d .
O18 O -1.1229(5) -0.6593(2) 0.2129(2) 0.0243(6) Uani 1 1 d .
C19 C -0.9632(8) -0.4770(3) 0.1323(3) 0.0281(8) Uani 1 1 d .
H19A H -0.8688 -0.4119 0.1187 0.042 Uiso 1 1 calc R
H19B H -1.1130 -0.4608 0.1494 0.042 Uiso 1 1 calc R
H19C H -1.0108 -0.5440 0.0758 0.042 Uiso 1 1 calc R
C110 C -0.1695(7) -0.3712(3) 0.3874(3) 0.0186(7) Uani 1 1 d .
H11A H -0.0628 -0.3665 0.3428 0.022 Uiso 1 1 calc R
H11B H -0.0838 -0.3958 0.4386 0.022 Uiso 1 1 calc R
C111 C -0.2067(6) -0.2529(3) 0.4310(2) 0.0139(6) Uani 1 1 d .
O11 O -0.0208(4) -0.16693(19) 0.44464(17) 0.0135(5) Uani 1 1 d .
O12 O -0.4169(4) -0.24994(19) 0.44978(18) 0.0164(5) Uani 1 1 d .
N21 N -0.1015(5) -0.1056(2) 0.8549(2) 0.0156(6) Uani 1 1 d .
C22 C 0.1471(7) -0.0684(3) 0.9055(2) 0.0174(7) Uani 1 1 d .
N23 N 0.2091(5) -0.1144(2) 0.9787(2) 0.0163(6) Uani 1 1 d .
H23 H 0.3651 -0.0916 1.0115 0.020 Uiso 1 1 calc R
C24 C 0.0465(6) -0.1935(3) 1.0049(2) 0.0166(6) Uani 1 1 d .
C25 C -0.2130(6) -0.2323(3) 0.9474(3) 0.0165(6) Uani 1 1 d .
C26 C -0.2753(6) -0.1863(3) 0.8757(2) 0.0164(6) Uani 1 1 d .
H26 H -0.4426 -0.2100 0.8388 0.020 Uiso 1 1 calc R
O27 O 0.3052(5) 0.0051(2) 0.88983(18) 0.0206(5) Uani 1 1 d .
O28 O 0.1276(5) -0.2250(2) 1.07471(18) 0.0203(5) Uani 1 1 d .
C29 C -0.4014(7) -0.3157(3) 0.9736(3) 0.0227(7) Uani 1 1 d .
H29A H -0.4221 -0.2792 1.0365 0.034 Uiso 1 1 calc R
H29B H -0.3415 -0.3825 0.9747 0.034 Uiso 1 1 calc R
H29C H -0.5615 -0.3389 0.9264 0.034 Uiso 1 1 calc R
C210 C -0.1813(6) -0.0480(3) 0.7849(2) 0.0158(6) Uani 1 1 d .
H21A H -0.1123 0.0348 0.8153 0.019 Uiso 1 1 calc R
H21B H -0.3648 -0.0642 0.7698 0.019 Uiso 1 1 calc R
C211 C -0.1026(6) -0.0823(3) 0.6900(2) 0.0144(6) Uani 1 1 d .
O21 O -0.1339(4) -0.0171(2) 0.63847(17) 0.0160(5) Uani 1 1 d .
O22 O -0.0235(5) -0.1703(2) 0.66922(18) 0.0176(5) Uani 1 1 d .
O1 O -0.3595(4) -0.02078(18) 0.44108(16) 0.0123(4) Uani 1 1 d .
O1W O -0.6396(4) -0.20069(19) 0.59625(18) 0.0162(5) Uani 1 1 d .
O3W O 0.4699(6) 0.1459(2) 0.7476(2) 0.0314(6) Uani 1 1 d .
O2W O -0.0721(7) -0.2307(3) 1.2348(2) 0.0408(8) Uani 1 1 d .
H1 H -0.4037 -0.0423 0.3846 0.061 Uiso 1 1 d .
H11W H -0.6432 -0.2716 0.5874 0.061 Uiso 1 1 d .
H12W H -0.7348 -0.1841 0.6341 0.061 Uiso 1 1 d .
H21W H -0.0010 -0.2204 1.1902 0.061 Uiso 1 1 d .
H22W H -0.0101 -0.1687 1.2833 0.061 Uiso 1 1 d .
H31W H 0.5458 0.1468 0.8038 0.061 Uiso 1 1 d .
H32W H 0.4049 0.2028 0.7557 0.061 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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Cu1 O1 180.0 2_556 .
O1 Cu1 O11 93.45(9) 2_556 2_556
O1 Cu1 O11 86.55(9) . 2_556
O1 Cu1 O11 86.55(9) 2_556 .
O1 Cu1 O11 93.45(9) . .
O11 Cu1 O11 180.00(5) 2_556 .
O1 Cu1 O21 94.56(9) 2_556 .
O1 Cu1 O21 85.44(9) . .
O11 Cu1 O21 84.26(9) 2_556 .
O11 Cu1 O21 95.74(9) . .
O1 Cu1 O21 85.44(9) 2_556 2_556
O1 Cu1 O21 94.56(9) . 2_556
O11 Cu1 O21 95.74(9) 2_556 2_556
O11 Cu1 O21 84.26(9) . 2_556
O21 Cu1 O21 180.000(1) . 2_556
O1 Cu1 Cu2 139.82(7) 2_556 .
O1 Cu1 Cu2 40.18(7) . .
O11 Cu1 Cu2 102.17(7) 2_556 .
O11 Cu1 Cu2 77.83(7) . .
O21 Cu1 Cu2 51.43(6) . .
O21 Cu1 Cu2 128.57(6) 2_556 .
O1 Cu1 Cu2 40.18(7) 2_556 2_556
O1 Cu1 Cu2 139.82(7) . 2_556
O11 Cu1 Cu2 77.83(7) 2_556 2_556
O11 Cu1 Cu2 102.17(7) . 2_556
O21 Cu1 Cu2 128.57(6) . 2_556
O21 Cu1 Cu2 51.43(6) 2_556 2_556
Cu2 Cu1 Cu2 180.0 . 2_556
O12 Cu2 O1W 87.58(11) . .
O12 Cu2 O1 93.68(10) . .
O1W Cu2 O1 173.75(10) . .
O12 Cu2 O1 171.89(10) . 2_456
O1W Cu2 O1 97.72(10) . 2_456
O1 Cu2 O1 81.72(10) . 2_456
O12 Cu2 O21 98.86(9) . .
O1W Cu2 O21 89.65(10) . .
O1 Cu2 O21 84.11(9) . .
O1 Cu2 O21 87.35(9) 2_456 .
O12 Cu2 Cu2 134.19(8) . 2_456
O1W Cu2 Cu2 138.24(7) . 2_456
O1 Cu2 Cu2 40.87(6) . 2_456
O1 Cu2 Cu2 40.85(7) 2_456 2_456
O21 Cu2 Cu2 84.35(6) . 2_456
O12 Cu2 Cu1 80.23(8) . .
O1W Cu2 Cu1 134.44(7) . .
O1 Cu2 Cu1 40.12(6) . .
O1 Cu2 Cu1 100.10(7) 2_456 .
O21 Cu2 Cu1 50.04(6) . .
Cu2 Cu2 Cu1 67.07(2) 2_456 .
C12 N11 C16 121.2(3) . .
C12 N11 C110 120.9(3) . .
C16 N11 C110 117.7(3) . .
O17 C12 N13 122.6(3) . .
O17 C12 N11 122.8(3) . .
N13 C12 N11 114.5(3) . .
C12 N13 C14 127.7(3) . .
C12 N13 H13 116.2 . .
C14 N13 H13 116.2 . .
O18 C14 N13 120.1(3) . .
O18 C14 C15 125.3(3) . .
N13 C14 C15 114.7(3) . .
C16 C15 C14 118.2(3) . .
C16 C15 C19 123.2(3) . .
C14 C15 C19 118.6(3) . .
C15 C16 N11 123.6(3) . .
C15 C16 H16 118.2 . .
N11 C16 H16 118.2 . .
C15 C19 H19A 109.5 . .
C15 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C15 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N11 C110 C111 111.1(3) . .
N11 C110 H11A 109.4 . .
C111 C110 H11A 109.4 . .
N11 C110 H11B 109.4 . .
C111 C110 H11B 109.4 . .
H11A C110 H11B 108.0 . .
O12 C111 O11 126.8(3) . .
O12 C111 C110 117.1(3) . .
O11 C111 C110 116.1(3) . .
C111 O11 Cu1 127.5(2) . .
C111 O11 Cu2 135.4(2) . 1_655
Cu1 O11 Cu2 88.66(8) . 1_655
C111 O12 Cu2 127.5(2) . .
C22 N21 C26 121.4(3) . .
C22 N21 C210 117.1(3) . .
C26 N21 C210 121.2(3) . .
O27 C22 N21 122.7(3) . .
O27 C22 N23 121.6(3) . .
N21 C22 N23 115.5(3) . .
C22 N23 C24 126.5(3) . .
C22 N23 H23 116.7 . .
C24 N23 H23 116.7 . .
O28 C24 N23 119.5(3) . .
O28 C24 C25 124.8(3) . .
N23 C24 C25 115.7(3) . .
C26 C25 C24 117.9(3) . .
C26 C25 C29 123.5(3) . .
C24 C25 C29 118.5(3) . .
C25 C26 N21 122.9(3) . .
C25 C26 H26 118.5 . .
N21 C26 H26 118.5 . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N21 C210 C211 115.6(3) . .
N21 C210 H21A 108.4 . .
C211 C210 H21A 108.4 . .
N21 C210 H21B 108.4 . .
C211 C210 H21B 108.4 . .
H21A C210 H21B 107.4 . .
O22 C211 O21 126.8(3) . .
O22 C211 C210 119.2(3) . .
O21 C211 C210 114.0(3) . .
C211 O21 Cu1 132.3(2) . .
C211 O21 Cu2 107.1(2) . .
Cu1 O21 Cu2 78.53(8) . .
Cu1 O1 Cu2 99.70(10) . .
Cu1 O1 Cu2 114.36(11) . 2_456
Cu2 O1 Cu2 98.28(10) . 2_456
Cu1 O1 H1 117.1 . .
Cu2 O1 H1 118.7 . .
Cu2 O1 H1 107.4 2_456 .
Cu2 O1W H11W 122.6 . .
Cu2 O1W H12W 128.0 . .
H11W O1W H12W 107.1 . .
H31W O3W H32W 107.2 . .
H21W O2W H22W 106.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.963(2) 2_556
Cu1 O1 1.963(2) .
Cu1 O11 1.991(2) 2_556
Cu1 O11 1.991(2) .
Cu1 O21 2.348(3) .
Cu1 O21 2.348(3) 2_556
Cu1 Cu2 3.0025(10) .
Cu1 Cu2 3.0025(10) 2_556
Cu2 O12 1.930(2) .
Cu2 O1W 1.949(2) .
Cu2 O1 1.965(2) .
Cu2 O1 1.966(2) 2_456
Cu2 O21 2.395(3) .
Cu2 Cu2 2.9734(18) 2_456
N11 C12 1.375(5) .
N11 C16 1.386(5) .
N11 C110 1.459(4) .
C12 O17 1.230(4) .
C12 N13 1.372(5) .
N13 C14 1.393(5) .
N13 H13 0.8600 .
C14 O18 1.224(4) .
C14 C15 1.445(5) .
C15 C16 1.347(5) .
C15 C19 1.495(5) .
C16 H16 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C110 C111 1.517(4) .
C110 H11A 0.9700 .
C110 H11B 0.9700 .
C111 O12 1.257(4) .
C111 O11 1.267(4) .
O11 Cu2 2.680(2) 1_655
N21 C22 1.363(5) .
N21 C26 1.382(4) .
N21 C210 1.460(4) .
C22 O27 1.233(4) .
C22 N23 1.373(4) .
N23 C24 1.378(4) .
N23 H23 0.8600 .
C24 O28 1.239(4) .
C24 C25 1.443(5) .
C25 C26 1.355(5) .
C25 C29 1.496(5) .
C26 H26 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C210 C211 1.527(5) .
C210 H21A 0.9700 .
C210 H21B 0.9700 .
C211 O22 1.248(4) .
C211 O21 1.266(4) .
O1 Cu2 1.966(2) 2_456
O1 H1 0.7797 .
O1W H11W 0.8526 .
O1W H12W 0.8541 .
O3W H31W 0.8549 .
O3W H32W 0.8506 .
O2W H21W 0.8530 .
O2W H22W 0.8577 .
