#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002632.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_7002632
loop_
_publ_author_name
'Mandal, Debashree'
'Chauhan, Mala'
'Arjmand, Farukh'
'Aromí, Guillem'
'Ray, Debashis'
_publ_section_title
;
 Interaction with DNA of a heteronuclear [Na2Cu4] coordination cluster
 obtained from the assembly of two hydroxo-bridged [CuII2] units by a
 dimeric sodium nitrate template
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9183
_journal_paper_doi               10.1039/b909249h
_journal_year                    2009
_chemical_formula_sum            'C26 H30 Cu4 N6 Na2 O23'
_chemical_formula_weight         1094.70
_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                 115.98(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.09(3)
_cell_length_b                   9.13(2)
_cell_length_c                   18.26(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      1.61
_cell_volume                     4210(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       /W-scan
_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  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3783
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.61
_diffrn_standards_interval_time  60
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  0.6434
_exptl_absorpt_correction_T_min  0.5181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0593
_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)+(0.1060P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                2617
_reflns_number_total             3710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909249h.txt
_cod_data_source_block           1
_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_cell_volume        4210(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002632
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
Na1 Na 0.05889(10) -0.0794(3) 0.05216(16) 0.0402(7) Uani 1 1 d . . .
O6 O 0.1521(2) -0.0741(8) 0.1490(3) 0.0616(17) Uani 1 1 d . . .
O7 O 0.2176(2) -0.1835(7) 0.1400(3) 0.0605(16) Uani 1 1 d . . .
N3 N 0.1700(2) -0.1541(7) 0.1115(4) 0.0425(15) Uani 1 1 d . . .
O5 O 0.1385(2) -0.2009(6) 0.0423(3) 0.0553(14) Uani 1 1 d . . .
O9 O 0.01992(19) 0.1459(5) 0.0685(3) 0.0404(11) Uani 1 1 d . . .
O10 O 0.0220(2) -0.2817(6) -0.1640(3) 0.0471(13) Uani 1 1 d . . .
O11 O 0.0000 0.0844(8) -0.2500 0.0414(16) Uani 1 2 d S . .
O8 O 0.0189(2) -0.2062(6) 0.1241(3) 0.0503(13) Uani 1 1 d . . .
O12 O 0.0208(2) 0.4812(6) -0.0614(4) 0.0577(15) Uani 1 1 d . . .
Cu1 Cu 0.13988(3) 0.22855(9) 0.05543(5) 0.0316(3) Uani 1 1 d . . .
Cu2 Cu 0.13690(3) 0.00650(9) -0.06333(4) 0.0296(2) Uani 1 1 d . . .
O3 O 0.18882(16) 0.1141(5) 0.0295(3) 0.0334(10) Uani 1 1 d . . .
O4 O 0.09012(16) 0.0996(5) -0.0257(3) 0.0319(10) Uani 1 1 d . . .
O1 O 0.08832(17) -0.0753(6) -0.1638(3) 0.0374(11) Uani 1 1 d . . .
N1 N 0.1930(2) -0.0738(6) -0.0849(3) 0.0311(12) Uani 1 1 d . . .
N2 N 0.1971(2) 0.3322(6) 0.1395(3) 0.0356(13) Uani 1 1 d . . .
O2 O 0.09319(18) 0.3550(5) 0.0745(3) 0.0414(12) Uani 1 1 d . . .
C5 C 0.2412(2) 0.1149(7) 0.0625(4) 0.0281(14) Uani 1 1 d . . .
C4 C 0.2687(3) 0.0280(7) 0.0301(4) 0.0284(14) Uani 1 1 d . . .
C7 C 0.3262(3) 0.1967(7) 0.1672(4) 0.0329(15) Uani 1 1 d . . .
H7 H 0.3453 0.2545 0.2126 0.039 Uiso 1 1 calc R . .
C9 C 0.2429(3) -0.0622(7) -0.0424(4) 0.0306(14) Uani 1 1 d . . .
H8 H 0.2646 -0.1157 -0.0591 0.037 Uiso 1 1 calc R . .
C6 C 0.2709(2) 0.2041(7) 0.1321(3) 0.0288(14) Uani 1 1 d . . .
C8 C 0.2467(3) 0.3090(7) 0.1659(4) 0.0333(15) Uani 1 1 d . . .
H9 H 0.2694 0.3636 0.2106 0.040 Uiso 1 1 calc R . .
C3 C 0.3247(3) 0.0281(8) 0.0689(4) 0.0343(15) Uani 1 1 d . . .
H3 H 0.3425 -0.0287 0.0465 0.041 Uiso 1 1 calc R . .
C13 C 0.1209(4) 0.4425(13) 0.1428(7) 0.090(4) Uani 1 1 d . . .
H12A H 0.1131 0.4076 0.1865 0.108 Uiso 1 1 calc R . .
H12B H 0.1071 0.5414 0.1298 0.108 Uiso 1 1 calc R . .
C2 C 0.3541(2) 0.1077(7) 0.1379(4) 0.0323(15) Uani 1 1 d . . .
C10 C 0.1705(3) -0.1648(9) -0.1593(4) 0.0419(17) Uani 1 1 d . . .
H13A H 0.1684 -0.2664 -0.1455 0.050 Uiso 1 1 calc R . .
H13B H 0.1926 -0.1591 -0.1878 0.050 Uiso 1 1 calc R . .
C11 C 0.1157(3) -0.1052(8) -0.2123(4) 0.0395(17) Uani 1 1 d . . .
H14A H 0.1187 -0.0160 -0.2389 0.047 Uiso 1 1 calc R . .
H14B H 0.0959 -0.1762 -0.2541 0.047 Uiso 1 1 calc R . .
C12 C 0.1767(3) 0.4495(10) 0.1726(5) 0.060(2) Uani 1 1 d . . .
H11A H 0.1930 0.4422 0.2316 0.072 Uiso 1 1 calc R . .
H11B H 0.1864 0.5435 0.1583 0.072 Uiso 1 1 calc R . .
C1 C 0.4138(3) 0.1039(9) 0.1803(5) 0.0483(19) Uani 1 1 d . . .
H1A H 0.4262 0.1669 0.2271 0.072 Uiso 1 1 calc R . .
H1B H 0.4276 0.1369 0.1435 0.072 Uiso 1 1 calc R . .
H1C H 0.4255 0.0056 0.1973 0.072 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'
Cu Cu 0.3201 1.2651 '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'
Na Na 0.0362 0.0249 '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
O8 Na1 O9 89.8(2) . . ?
O8 Na1 O9 85.2(2) . 5 ?
O9 Na1 O9 92.48(19) . 5 ?
O8 Na1 O6 103.1(2) . . ?
O9 Na1 O6 107.2(2) . . ?
O9 Na1 O6 158.5(2) 5 . ?
O8 Na1 O4 168.6(2) . . ?
O9 Na1 O4 79.0(2) . . ?
O9 Na1 O4 93.1(2) 5 . ?
O6 Na1 O4 82.5(2) . . ?
O8 Na1 O5 117.8(2) . . ?
O9 Na1 O5 146.4(2) . . ?
O9 Na1 O5 107.7(2) 5 . ?
O6 Na1 O5 50.8(2) . . ?
O4 Na1 O5 73.5(2) . . ?
O8 Na1 N3 111.8(2) . . ?
O9 Na1 N3 128.8(2) . . ?
O9 Na1 N3 133.4(2) 5 . ?
O6 Na1 N3 25.15(18) . . ?
O4 Na1 N3 77.49(18) . . ?
O5 Na1 N3 25.68(17) . . ?
O8 Na1 Na1 86.38(19) . 5 ?
O9 Na1 Na1 46.36(14) . 5 ?
O9 Na1 Na1 46.12(15) 5 5 ?
O6 Na1 Na1 152.5(2) . 5 ?
O4 Na1 Na1 84.31(17) . 5 ?
O5 Na1 Na1 145.24(19) . 5 ?
N3 Na1 Na1 161.78(18) . 5 ?
O8 Na1 Cu1 145.23(17) . . ?
O9 Na1 Cu1 69.47(19) . . ?
O9 Na1 Cu1 122.04(16) 5 . ?
O6 Na1 Cu1 60.13(19) . . ?
O4 Na1 Cu1 31.04(11) . . ?
O5 Na1 Cu1 77.02(19) . . ?
N3 Na1 Cu1 66.99(17) . . ?
Na1 Na1 Cu1 97.54(16) 5 . ?
N3 O6 Na1 98.9(5) . . ?
O7 N3 O6 121.3(7) . . ?
O7 N3 O5 120.4(6) . . ?
O6 N3 O5 118.3(6) . . ?
O7 N3 Na1 177.2(5) . . ?
O6 N3 Na1 56.0(4) . . ?
O5 N3 Na1 62.4(4) . . ?
N3 O5 Na1 91.9(4) . . ?
Na1 O9 Na1 87.52(19) . 5 ?
O2 Cu1 N2 87.5(2) . . ?
O2 Cu1 O4 100.8(2) . . ?
N2 Cu1 O4 171.0(2) . . ?
O2 Cu1 O3 174.4(2) . . ?
N2 Cu1 O3 91.5(2) . . ?
O4 Cu1 O3 80.6(2) . . ?
O2 Cu1 Cu2 139.33(16) . . ?
N2 Cu1 Cu2 132.31(18) . . ?
O4 Cu1 Cu2 40.19(14) . . ?
O3 Cu1 Cu2 40.97(13) . . ?
O2 Cu1 Na1 89.8(2) . . ?
N2 Cu1 Na1 134.50(19) . . ?
O4 Cu1 Na1 43.19(16) . . ?
O3 Cu1 Na1 94.89(19) . . ?
Cu2 Cu1 Na1 68.66(11) . . ?
O1 Cu2 O4 101.8(2) . . ?
O1 Cu2 N1 87.6(2) . . ?
O4 Cu2 N1 170.6(2) . . ?
O1 Cu2 O3 171.0(2) . . ?
O4 Cu2 O3 80.5(2) . . ?
N1 Cu2 O3 90.2(2) . . ?
O1 Cu2 Cu1 139.54(15) . . ?
O4 Cu2 Cu1 40.27(13) . . ?
N1 Cu2 Cu1 130.59(16) . . ?
O3 Cu2 Cu1 40.78(14) . . ?
C5 O3 Cu1 130.6(4) . . ?
C5 O3 Cu2 131.1(4) . . ?
Cu1 O3 Cu2 98.2(2) . . ?
Cu2 O4 Cu1 99.5(2) . . ?
Cu2 O4 Na1 111.7(2) . . ?
Cu1 O4 Na1 105.8(2) . . ?
C11 O1 Cu2 108.7(4) . . ?
C9 N1 C10 121.2(6) . . ?
C9 N1 Cu2 128.5(4) . . ?
C10 N1 Cu2 110.2(4) . . ?
C8 N2 C12 121.6(6) . . ?
C8 N2 Cu1 127.9(5) . . ?
C12 N2 Cu1 110.4(5) . . ?
C13 O2 Cu1 110.7(5) . . ?
O3 C5 C4 120.8(6) . . ?
O3 C5 C6 120.5(5) . . ?
C4 C5 C6 118.7(6) . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 C9 123.8(6) . . ?
C3 C4 C9 117.2(6) . . ?
C2 C7 C6 123.6(6) . . ?
N1 C9 C4 125.3(6) . . ?
C7 C6 C5 118.6(6) . . ?
C7 C6 C8 117.9(6) . . ?
C5 C6 C8 123.4(6) . . ?
N2 C8 C6 125.6(6) . . ?
C2 C3 C4 123.5(6) . . ?
O2 C13 C12 117.3(8) . . ?
C3 C2 C7 116.6(6) . . ?
C3 C2 C1 123.2(6) . . ?
C7 C2 C1 120.3(6) . . ?
N1 C10 C11 106.8(6) . . ?
O1 C11 C10 110.2(5) . . ?
C13 C12 N2 112.0(7) . . ?
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
Na1 O8 2.370(6) . ?
Na1 O9 2.409(7) . ?
Na1 O9 2.419(6) 5 ?
Na1 O6 2.434(7) . ?
Na1 O4 2.560(6) . ?
Na1 O5 2.573(7) . ?
Na1 N3 2.902(7) . ?
Na1 Na1 3.340(6) 5 ?
Na1 Cu1 3.600(6) . ?
O6 N3 1.248(8) . ?
O7 N3 1.231(8) . ?
N3 O5 1.258(8) . ?
O9 Na1 2.419(6) 5 ?
Cu1 O2 1.891(5) . ?
Cu1 N2 1.917(6) . ?
Cu1 O4 1.929(5) . ?
Cu1 O3 1.943(5) . ?
Cu1 Cu2 2.943(4) . ?
Cu2 O1 1.895(5) . ?
Cu2 O4 1.926(4) . ?
Cu2 N1 1.928(6) . ?
Cu2 O3 1.950(5) . ?
O3 C5 1.324(7) . ?
O1 C11 1.431(8) . ?
N1 C9 1.276(8) . ?
N1 C10 1.478(8) . ?
N2 C8 1.276(8) . ?
N2 C12 1.465(9) . ?
O2 C13 1.396(10) . ?
C5 C4 1.405(9) . ?
C5 C6 1.430(9) . ?
C4 C3 1.414(9) . ?
C4 C9 1.455(9) . ?
C7 C2 1.389(9) . ?
C7 C6 1.398(9) . ?
C6 C8 1.459(9) . ?
C3 C2 1.374(9) . ?
C13 C12 1.418(12) . ?
C2 C1 1.507(9) . ?
C10 C11 1.515(10) . ?
