#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:59:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179165 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/26/4312645.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_4312645
loop_
_publ_author_name
'Marciela Scarpellini'
'Ademir Neves'
'Rosmari Hörner'
'Adailton J. Bortoluzzi'
'Bruno Szpoganics'
'César Zucco'
'René A. Nome Silva'
'Valderes Drago'
'Antônio S. Mangrich'
'Wilson A. Ortiz'
'Wagner A. C. Passos'
'Maurício C. B. de Oliveira'
'Hernán Terenzi'
_publ_contact_author_address
;
    Depto. Química - UFSC
    88040 - 900 Florianópolis, SC
    Brazil
;
_publ_contact_author_email       ademir@qmc.ufsc.br
_publ_contact_author_fax         55(48)3316888
_publ_contact_author_name        'Ademir Neves'
_publ_contact_author_phone       55(48)3316826
_publ_section_title
;
 Phosphate Diester Hydrolysis and DNA Damage Promoted by New
 cis-Aqua/Hydroxy Copper(II) Complexes Containing Tridentate
 Imidazole-rich Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8353
_journal_page_last               8365
_journal_paper_doi               10.1021/ic026277c
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
;
C10 H15 Cl Cu N5, Cl, H2 O
;
_chemical_formula_sum            'C10 H17 Cl2 Cu N5 O'
_chemical_formula_weight         357.73
_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
_cell_angle_alpha                73.75(3)
_cell_angle_beta                 84.78(3)
_cell_angle_gamma                72.69(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8280(10)
_cell_length_b                   8.559(2)
_cell_length_c                   13.548(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.54
_cell_measurement_theta_min      10.10
_cell_volume                     725.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       ω--2θ
_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  0.0081
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2867
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  0.95658
_exptl_absorpt_correction_T_min  0.88196
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shaped'
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.046(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0372P)²+0.3131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                2432
_reflns_number_total             2673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026277csi20021217_022733_1.cif
_cod_data_source_block           Complex2-'C~10~H~17~Cl~2~CuN~5~O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.3131P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.3131P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4312645
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24855(4) 0.03899(3) 0.214089(18) 0.03117(12) Uani 1 d . . .
Cl1 Cl 0.24261(11) -0.23627(7) 0.24446(5) 0.05257(18) Uani 1 d . . .
Cl2 Cl -0.19127(8) 0.21252(7) 0.20125(4) 0.03987(15) Uani 1 d . . .
N1 N 0.2651(3) 0.0810(2) 0.06369(14) 0.0322(4) Uani 1 d . . .
N3 N 0.2212(3) 0.0577(3) -0.08869(15) 0.0425(5) Uani 1 d . . .
H3N H 0.1905 0.0113 -0.1355 0.051 Uiso 1 d R . .
N8 N 0.2955(3) 0.2712(2) 0.20631(14) 0.0325(4) Uani 1 d . . .
H8N H 0.4401 0.2451 0.2111 0.039 Uiso 1 d R . .
N11 N 0.2632(3) 0.0157(2) 0.36109(14) 0.0371(4) Uani 1 d . . .
N14 N 0.2258(3) 0.1362(3) 0.48702(15) 0.0459(5) Uani 1 d . . .
C2 C 0.2339(3) -0.0187(3) 0.01118(18) 0.0366(5) Uani 1 d . . .
H2 H 0.2223 -0.1277 0.0405 0.044 Uiso 1 calc R . .
C4 C 0.2439(4) 0.2162(3) -0.10291(18) 0.0428(5) Uani 1 d . . .
H4 H 0.2396 0.2982 -0.1651 0.051 Uiso 1 calc R . .
C5 C 0.2737(3) 0.2302(3) -0.00903(17) 0.0349(5) Uani 1 d . . .
C6 C 0.3256(4) 0.3704(3) 0.01801(18) 0.0405(5) Uani 1 d . . .
H6A H 0.2890 0.4714 -0.0391 0.049 Uiso 1 calc R . .
H6B H 0.4728 0.3392 0.0270 0.049 Uiso 1 calc R . .
C7 C 0.2201(4) 0.4127(3) 0.11428(18) 0.0393(5) Uani 1 d . . .
H7A H 0.2459 0.5145 0.1214 0.047 Uiso 1 calc R . .
H7B H 0.0731 0.4351 0.1085 0.047 Uiso 1 calc R . .
C9 C 0.2165(4) 0.3200(3) 0.30235(18) 0.0412(5) Uani 1 d . . .
H9A H 0.2960 0.3859 0.3191 0.049 Uiso 1 calc R . .
H9B H 0.0742 0.3877 0.2944 0.049 Uiso 1 calc R . .
C10 C 0.2358(3) 0.1603(3) 0.38447(17) 0.0371(5) Uani 1 d . . .
C12 C 0.2717(4) -0.1070(3) 0.45316(18) 0.0449(6) Uani 1 d . . .
H12 H 0.2901 -0.2217 0.4604 0.054 Uiso 1 calc R . .
C13 C 0.2492(4) -0.0331(4) 0.5306(2) 0.0516(6) Uani 1 d . . .
H13 H 0.2494 -0.0869 0.6006 0.062 Uiso 1 calc R . .
C15 C 0.1918(4) 0.2664(3) 0.5422(2) 0.0700(9) Uani 1 d . . .
H15A H 0.1993 0.3713 0.4948 0.105 Uiso 1 calc R . .
H15B H 0.2950 0.2313 0.5938 0.105 Uiso 1 calc R . .
H15C H 0.0587 0.2819 0.5744 0.105 Uiso 1 calc R . .
O1W O 0.6738(4) -0.5197(3) 0.34406(19) 0.0884(8) Uani 1 d R . .
H1WA H 0.5513 -0.4539 0.3170 0.106 Uiso 1 d R . .
H1WB H 0.6783 -0.5777 0.3003 0.106 Uiso 1 d 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'
N N 0.0061 0.0033 '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'
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
N11 Cu1 N1 171.34(7) . . ?
N11 Cu1 N8 80.98(8) . . ?
N1 Cu1 N8 91.93(8) . . ?
N11 Cu1 Cl1 91.56(7) . . ?
N1 Cu1 Cl1 94.82(6) . . ?
N8 Cu1 Cl1 169.64(5) . . ?
N11 Cu1 Cl2 94.31(7) . . ?
N1 Cu1 Cl2 90.32(6) . . ?
N8 Cu1 Cl2 87.57(6) . . ?
Cl1 Cu1 Cl2 100.23(4) . . ?
C2 N1 C5 105.78(19) . . ?
C2 N1 Cu1 125.53(16) . . ?
C5 N1 Cu1 127.75(15) . . ?
C2 N3 C4 108.07(19) . . ?
C7 N8 C9 111.44(17) . . ?
C7 N8 Cu1 117.61(13) . . ?
C9 N8 Cu1 108.84(13) . . ?
C10 N11 C12 106.5(2) . . ?
C10 N11 Cu1 114.15(15) . . ?
C12 N11 Cu1 138.89(17) . . ?
C10 N14 C13 107.3(2) . . ?
C10 N14 C15 126.7(2) . . ?
C13 N14 C15 126.0(2) . . ?
N1 C2 N3 110.9(2) . . ?
C5 C4 N3 106.6(2) . . ?
C4 C5 N1 108.6(2) . . ?
C4 C5 C6 128.6(2) . . ?
N1 C5 C6 122.62(19) . . ?
C5 C6 C7 114.39(19) . . ?
N8 C7 C6 110.81(18) . . ?
C10 C9 N8 106.80(18) . . ?
N11 C10 N14 110.5(2) . . ?
N11 C10 C9 120.5(2) . . ?
N14 C10 C9 129.0(2) . . ?
C13 C12 N11 108.7(2) . . ?
C12 C13 N14 107.0(2) . . ?
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
Cu1 N11 1.9540(19) . ?
Cu1 N1 1.9662(18) . ?
Cu1 N8 2.0784(17) . ?
Cu1 Cl1 2.2875(8) . ?
Cu1 Cl2 2.9242(11) . ?
N1 C2 1.325(3) . ?
N1 C5 1.391(3) . ?
N3 C2 1.326(3) . ?
N3 C4 1.369(3) . ?
N8 C7 1.479(3) . ?
N8 C9 1.483(3) . ?
N11 C10 1.318(3) . ?
N11 C12 1.380(3) . ?
N14 C10 1.345(3) . ?
N14 C13 1.369(4) . ?
N14 C15 1.461(3) . ?
C4 C5 1.349(3) . ?
C5 C6 1.490(3) . ?
C6 C7 1.513(3) . ?
C9 C10 1.481(3) . ?
C12 C13 1.345(4) . ?
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
_geom_hbond_publ_flag
N3 H3N Cl2 0.90 2.33 3.167(2) 154.5 2 ?
N8 H8N Cl2 0.95 2.44 3.3863(19) 171.6 1_655 ?
O1W H1WA Cl1 0.90 2.43 3.319(3) 170.2 . ?
O1W H1WB Cl2 0.87 2.45 3.278(2) 160.3 1_645 ?
