#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179717 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001923.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_7001923
loop_
_publ_author_name
'Banerjee, Sambuddha'
'Mondal, Susmita'
'Sen, Soma'
'Das, Saurabh'
'Hughes, David L.'
'Rizzoli, Corrado'
'Desplanches, Cédric'
'Mandal, Chitra'
'Mitra, Samiran'
_publ_section_title
;
 Four new dinuclear Cu(ii) hydrazone complexes using various organic
 spacers: syntheses, crystal structures, DNA binding and cleavage
 studies and selective cell inhibitory effect towards leukemic and
 normal lymphocytes
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6849
_journal_page_last               6860
_journal_paper_doi               10.1039/b903072g
_journal_year                    2009
_chemical_formula_moiety         'C30 H28 Cu2 N8 O4, 2(Cl O4)'
_chemical_formula_structural     '[Cu(L)(OH2)}2(mu-pyrazine)].2(ClO4)'
_chemical_formula_sum            'C30 H28 Cl2 Cu2 N8 O12'
_chemical_formula_weight         890.6
_chemical_name_common            'Compound 1'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and CrysAlis RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.719(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.141(2)
_cell_length_b                   12.2329(17)
_cell_length_c                   17.302(3)
_cell_measurement_temperature    140(1)
_cell_volume                     1714.5(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28c4 beta
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.28c4 beta
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28c4 beta
;
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19745
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  1.164
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28c4 beta
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'very dark'
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.622
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0447
_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)+(0.0560P)²+2.3031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                3146
_reflns_number_total             3824
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b903072g.txt
_cod_data_source_block           Complex1
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001923
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu Cu 0.09878(5) 0.73262(3) 0.489994(18) 0.02018(12) Uani 1 1 d . . .
O1 O 0.0132(3) 0.70355(16) 0.59003(11) 0.0226(4) Uani 1 1 d . . .
C1 C 0.0528(3) 0.6074(2) 0.61437(14) 0.0190(5) Uani 1 1 d . . .
C11 C -0.0129(4) 0.5693(2) 0.68655(15) 0.0206(6) Uani 1 1 d . . .
C12 C -0.1312(4) 0.6332(2) 0.71728(15) 0.0233(6) Uani 1 1 d . . .
H12 H -0.1635 0.6994 0.6940 0.028 Uiso 1 1 calc R . .
C13 C -0.2009(4) 0.5981(3) 0.78271(15) 0.0272(7) Uani 1 1 d . . .
H13 H -0.2791 0.6413 0.8039 0.033 Uiso 1 1 calc R . .
C14 C -0.1546(4) 0.4988(3) 0.81678(15) 0.0290(7) Uani 1 1 d . . .
H14 H -0.2046 0.4746 0.8597 0.035 Uiso 1 1 calc R . .
C15 C -0.0349(4) 0.4355(3) 0.78755(16) 0.0293(7) Uani 1 1 d . . .
H15 H -0.0026 0.3697 0.8112 0.035 Uiso 1 1 calc R . .
C16 C 0.0367(4) 0.4707(2) 0.72272(15) 0.0261(6) Uani 1 1 d . . .
H16 H 0.1181 0.4287 0.7031 0.031 Uiso 1 1 calc R . .
N2 N 0.1465(3) 0.53803(19) 0.57853(12) 0.0207(5) Uani 1 1 d . . .
N3 N 0.1872(3) 0.58893(19) 0.51256(12) 0.0193(5) Uani 1 1 d . . .
C4 C 0.2829(4) 0.5480(2) 0.46630(15) 0.0222(6) Uani 1 1 d . . .
H4 H 0.3307 0.4792 0.4737 0.027 Uiso 1 1 calc R . .
C41 C 0.3115(3) 0.6187(2) 0.40039(15) 0.0202(6) Uani 1 1 d . . .
N42 N 0.2257(3) 0.71429(19) 0.39691(12) 0.0211(5) Uani 1 1 d . . .
C43 C 0.2430(4) 0.7824(2) 0.33799(16) 0.0255(6) Uani 1 1 d . . .
H43 H 0.1827 0.8471 0.3348 0.031 Uiso 1 1 calc R . .
C44 C 0.3471(4) 0.7604(3) 0.28176(17) 0.0298(7) Uani 1 1 d . . .
H44 H 0.3564 0.8094 0.2413 0.036 Uiso 1 1 calc R . .
C45 C 0.4367(4) 0.6650(3) 0.28646(17) 0.0301(7) Uani 1 1 d . . .
H45 H 0.5096 0.6495 0.2498 0.036 Uiso 1 1 calc R . .
C46 C 0.4174(4) 0.5918(3) 0.34658(16) 0.0259(6) Uani 1 1 d . . .
H46 H 0.4751 0.5262 0.3501 0.031 Uiso 1 1 calc R . .
N51 N 0.0428(3) 0.89120(19) 0.49108(12) 0.0184(5) Uani 1 1 d . . .
C52 C 0.1426(4) 0.9728(2) 0.47396(14) 0.0192(5) Uani 1 1 d . . .
H52 H 0.2435 0.9564 0.4558 0.023 Uiso 1 1 calc R . .
C56 C -0.0985(3) 0.9191(2) 0.51724(14) 0.0196(6) Uani 1 1 d . . .
H56 H -0.1703 0.8644 0.5301 0.024 Uiso 1 1 calc R . .
O6 O -0.1518(3) 0.6911(2) 0.42526(12) 0.0254(5) Uani 1 1 d . . .
Cl8 Cl 0.51896(11) 0.77703(15) 0.57492(7) 0.0244(3) Uani 0.888(5) 1 d P . .
O81 O 0.3554(3) 0.8150(2) 0.57219(14) 0.0386(6) Uani 1 1 d . . .
O82 O 0.5242(4) 0.6706(3) 0.6093(2) 0.0648(12) Uani 0.888(5) 1 d P . .
O83 O 0.6273(3) 0.8498(2) 0.62112(12) 0.0321(5) Uani 1 1 d . . .
O84 O 0.5675(4) 0.7691(4) 0.49843(18) 0.0674(15) Uani 0.888(5) 1 d P . .
Cl9 Cl 0.5189(11) 0.8144(9) 0.5602(5) 0.025(2) Uiso 0.112(5) 1 d P . .
O91 O 0.512(2) 0.8816(16) 0.4965(11) 0.029(5) Uiso 0.112(5) 1 d P . .
O92 O 0.591(2) 0.7074(15) 0.5427(12) 0.025(5) Uiso 0.112(5) 1 d P . .
H61 H -0.225(7) 0.709(4) 0.447(3) 0.067(17) Uiso 1 1 d . . .
H62 H -0.154(6) 0.630(5) 0.423(3) 0.075(18) 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N3 Cu O1 79.27(9) . . ?
N3 Cu N51 165.52(9) . . ?
O1 Cu N51 93.81(8) . . ?
N3 Cu N42 81.32(10) . . ?
O1 Cu N42 160.48(9) . . ?
N51 Cu N42 104.62(9) . . ?
N3 Cu O6 101.18(10) . . ?
O1 Cu O6 90.81(9) . . ?
N51 Cu O6 91.55(9) . . ?
N42 Cu O6 95.03(9) . . ?
C1 O1 Cu 110.94(17) . . ?
O1 C1 N2 124.6(2) . . ?
O1 C1 C11 117.8(2) . . ?
N2 C1 C11 117.5(2) . . ?
C12 C11 C16 119.6(3) . . ?
C12 C11 C1 117.9(2) . . ?
C16 C11 C1 122.4(3) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C1 N2 N3 107.1(2) . . ?
C4 N3 N2 123.9(2) . . ?
C4 N3 Cu 118.14(19) . . ?
N2 N3 Cu 117.89(17) . . ?
N3 C4 C41 114.2(2) . . ?
N3 C4 H4 122.9 . . ?
C41 C4 H4 122.9 . . ?
N42 C41 C46 122.1(3) . . ?
N42 C41 C4 114.9(2) . . ?
C46 C41 C4 123.0(3) . . ?
C43 N42 C41 118.5(2) . . ?
C43 N42 Cu 130.1(2) . . ?
C41 N42 Cu 111.27(18) . . ?
N42 C43 C44 122.4(3) . . ?
N42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 118.6(3) . . ?
C41 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C56 N51 C52 116.8(2) . . ?
C56 N51 Cu 117.54(19) . . ?
C52 N51 Cu 125.37(19) . . ?
N51 C52 C56 121.2(3) . 3_576 ?
N51 C52 H52 119.4 . . ?
C56 C52 H52 119.4 3_576 . ?
N51 C56 C52 122.0(3) . 3_576 ?
N51 C56 H56 119.0 . . ?
C52 C56 H56 119.0 3_576 . ?
Cu O6 H61 114(4) . . ?
Cu O6 H62 105(4) . . ?
H61 O6 H62 107(5) . . ?
O81 Cl8 O84 110.0(2) . . ?
O81 Cl8 O82 107.7(2) . . ?
O84 Cl8 O82 109.0(3) . . ?
O81 Cl8 O83 109.88(16) . . ?
O84 Cl8 O83 110.34(19) . . ?
O82 Cl8 O83 109.92(19) . . ?
O81 Cl9 O91 98.9(11) . . ?
O81 Cl9 O83 116.2(6) . . ?
O91 Cl9 O83 113.6(11) . . ?
O81 Cl9 O92 116.6(11) . . ?
O91 Cl9 O92 110.6(13) . . ?
O83 Cl9 O92 101.4(10) . . ?
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 N3 1.924(2) . ?
Cu O1 1.9615(19) . ?
Cu N51 1.993(2) . ?
Cu N42 2.011(2) . ?
Cu O6 2.284(2) . ?
O1 C1 1.279(3) . ?
C1 N2 1.335(3) . ?
C1 C11 1.482(4) . ?
C11 C12 1.387(4) . ?
C11 C16 1.399(4) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
N2 N3 1.369(3) . ?
N3 C4 1.274(4) . ?
C4 C41 1.469(4) . ?
C4 H4 0.9300 . ?
C41 N42 1.360(4) . ?
C41 C46 1.371(4) . ?
N42 C43 1.335(4) . ?
C43 C44 1.378(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.375(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
N51 C56 1.322(4) . ?
N51 C52 1.339(4) . ?
C52 C56 1.383(4) 3_576 ?
C52 H52 0.9300 . ?
C56 C52 1.383(4) 3_576 ?
C56 H56 0.9300 . ?
O6 H61 0.77(6) . ?
O6 H62 0.75(6) . ?
Cl8 Cl9 0.524(11) . ?
Cl8 O92 1.203(19) . ?
Cl8 O81 1.406(2) . ?
Cl8 O84 1.422(3) . ?
Cl8 O82 1.430(4) . ?
Cl8 O83 1.438(2) . ?
Cl8 O91 1.861(19) . ?
O81 Cl9 1.367(9) . ?
O82 O92 1.40(2) . ?
O82 Cl9 1.953(13) . ?
O83 Cl9 1.376(9) . ?
O84 O92 1.079(19) . ?
O84 Cl9 1.300(9) . ?
O84 O91 1.45(2) . ?
Cl9 O91 1.37(2) . ?
Cl9 O92 1.48(2) . ?
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
O6 H61 O84 0.77(6) 2.11(6) 2.883(4) 175(5) 1_455
O6 H61 O92 0.77(6) 2.34(6) 3.07(2) 157(5) 1_455
O6 H62 N2 0.75(6) 2.05(6) 2.804(3) 177(6) 3_566
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu O1 C1 -2.91(18) . . . . ?
N51 Cu O1 C1 -170.07(19) . . . . ?
N42 Cu O1 C1 -9.3(4) . . . . ?
O6 Cu O1 C1 98.32(19) . . . . ?
Cu O1 C1 N2 3.1(3) . . . . ?
Cu O1 C1 C11 -175.57(18) . . . . ?
O1 C1 C11 C12 8.9(4) . . . . ?
N2 C1 C11 C12 -169.8(2) . . . . ?
O1 C1 C11 C16 -173.0(3) . . . . ?
N2 C1 C11 C16 8.3(4) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
C1 C11 C12 C13 177.2(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C15 2.1(5) . . . . ?
C13 C14 C15 C16 -1.3(5) . . . . ?
C14 C15 C16 C11 -0.6(5) . . . . ?
C12 C11 C16 C15 1.8(4) . . . . ?
C1 C11 C16 C15 -176.3(3) . . . . ?
O1 C1 N2 N3 -0.9(4) . . . . ?
C11 C1 N2 N3 177.7(2) . . . . ?
C1 N2 N3 C4 176.4(3) . . . . ?
C1 N2 N3 Cu -1.9(3) . . . . ?
O1 Cu N3 C4 -175.6(2) . . . . ?
N51 Cu N3 C4 -113.2(4) . . . . ?
N42 Cu N3 C4 2.2(2) . . . . ?
O6 Cu N3 C4 95.7(2) . . . . ?
O1 Cu N3 N2 2.74(18) . . . . ?
N51 Cu N3 N2 65.1(5) . . . . ?
N42 Cu N3 N2 -179.4(2) . . . . ?
O6 Cu N3 N2 -85.95(19) . . . . ?
N2 N3 C4 C41 -178.6(2) . . . . ?
Cu N3 C4 C41 -0.3(3) . . . . ?
N3 C4 C41 N42 -2.9(4) . . . . ?
N3 C4 C41 C46 176.4(3) . . . . ?
C46 C41 N42 C43 1.6(4) . . . . ?
C4 C41 N42 C43 -179.0(3) . . . . ?
C46 C41 N42 Cu -174.9(2) . . . . ?
C4 C41 N42 Cu 4.5(3) . . . . ?
N3 Cu N42 C43 -179.6(3) . . . . ?
O1 Cu N42 C43 -173.3(3) . . . . ?
N51 Cu N42 C43 -13.1(3) . . . . ?
O6 Cu N42 C43 79.8(3) . . . . ?
N3 Cu N42 C41 -3.65(19) . . . . ?
O1 Cu N42 C41 2.7(4) . . . . ?
N51 Cu N42 C41 162.86(18) . . . . ?
O6 Cu N42 C41 -104.22(19) . . . . ?
C41 N42 C43 C44 -1.5(4) . . . . ?
Cu N42 C43 C44 174.3(2) . . . . ?
N42 C43 C44 C45 -0.1(5) . . . . ?
C43 C44 C45 C46 1.6(5) . . . . ?
N42 C41 C46 C45 -0.2(4) . . . . ?
C4 C41 C46 C45 -179.5(3) . . . . ?
C44 C45 C46 C41 -1.4(5) . . . . ?
N3 Cu N51 C56 -100.2(4) . . . . ?
O1 Cu N51 C56 -39.42(19) . . . . ?
N42 Cu N51 C56 147.10(18) . . . . ?
O6 Cu N51 C56 51.49(19) . . . . ?
N3 Cu N51 C52 73.6(4) . . . . ?
O1 Cu N51 C52 134.3(2) . . . . ?
N42 Cu N51 C52 -39.1(2) . . . . ?
O6 Cu N51 C52 -134.7(2) . . . . ?
C56 N51 C52 C56 -0.6(4) . . . 3_576 ?
Cu N51 C52 C56 -174.35(18) . . . 3_576 ?
C52 N51 C56 C52 0.6(4) . . . 3_576 ?
Cu N51 C56 C52 174.86(19) . . . 3_576 ?
