#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:41:15 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039115.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_7039115
loop_
_publ_author_name
'Lian, Wen-Jing'
'Wang, Xin-Tian'
'Xie, Cheng-Zhi'
'Tian, He'
'Song, Xue-Qing'
'Pan, He-Ting'
'Qiao, Xin'
'Xu, Jing-Yuan'
_publ_section_title
;
 Mixed-ligand copper(ii) Schiff base complexes: the role of the co-ligand
 in DNA binding, DNA cleavage, protein binding and cytotoxicity.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9073
_journal_page_last               9087
_journal_paper_doi               10.1039/c6dt00461j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C18 H24 Cu N2 O5'
_chemical_formula_weight         411.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-22 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.607(4)
_cell_length_b                   6.2550(13)
_cell_length_c                   26.077(5)
_cell_measurement_reflns_used    7527
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3524.4(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33033
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.7850
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0562
_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)+(0.0542P)²+4.6449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                3748
_reflns_number_total             4209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00461j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039115--7039118.cif.
;
_cod_original_cell_volume        3524.3(12)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7039115
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.125061(15) 0.20076(6) 0.317153(13) 0.01909(14) Uani 1 1 d .
C7 C 0.12881(14) 0.2576(6) 0.04798(12) 0.0308(7) Uani 1 1 d .
H7A H 0.1127 0.1647 0.0235 0.037 Uiso 1 1 calc R
O3 O 0.17146(9) 0.2989(3) 0.37680(8) 0.0231(4) Uani 1 1 d .
O1 O 0.16298(9) 0.4252(3) 0.27793(7) 0.0252(5) Uani 1 1 d .
C8 C 0.12141(14) 0.2133(5) 0.09886(12) 0.0262(7) Uani 1 1 d .
H8A H 0.1003 0.0899 0.1083 0.031 Uiso 1 1 calc R
O4 O 0.10504(10) 0.5509(3) 0.40195(9) 0.0311(5) Uani 1 1 d .
C1 C 0.16471(12) 0.4488(5) 0.22789(11) 0.0216(6) Uani 1 1 d .
N1 N 0.09506(11) 0.0649(4) 0.25561(9) 0.0197(5) Uani 1 1 d .
C10 C 0.13865(12) 0.3056(4) 0.19217(11) 0.0184(5) Uani 1 1 d .
N2 N 0.07495(11) -0.0240(4) 0.35437(9) 0.0204(5) Uani 1 1 d .
H2C H 0.1018 -0.1329 0.3608 0.024 Uiso 1 1 calc R
C17 C 0.15604(13) 0.4595(4) 0.40451(10) 0.0214(6) Uani 1 1 d .
C11 C 0.10519(12) 0.1196(4) 0.20863(10) 0.0185(5) Uani 1 1 d .
H11A H 0.0894 0.0307 0.1832 0.022 Uiso 1 1 calc R
C15 C -0.00722(14) 0.1855(5) 0.40122(11) 0.0237(6) Uani 1 1 d .
H15A H -0.0433 0.1055 0.3889 0.028 Uiso 1 1 calc R
C13 C 0.02949(14) -0.1112(5) 0.31748(10) 0.0229(6) Uani 1 1 d .
H13A H -0.0056 -0.0151 0.3145 0.027 Uiso 1 1 calc R
H13B H 0.0145 -0.2489 0.3293 0.027 Uiso 1 1 calc R
O2 O 0.00460(10) 0.3535(3) 0.36550(8) 0.0269(5) Uani 1 1 d .
H2B H 0.0352 0.4212 0.3747 0.040 Uiso 1 1 calc R
C3 C 0.20028(13) 0.6786(5) 0.15866(12) 0.0259(6) Uani 1 1 d .
H3A H 0.2198 0.8035 0.1481 0.031 Uiso 1 1 calc R
C4 C 0.17623(12) 0.5372(5) 0.12119(11) 0.0225(6) Uani 1 1 d .
C18 C 0.20375(15) 0.5339(5) 0.44233(11) 0.0278(6) Uani 1 1 d .
H18A H 0.1879 0.6541 0.4611 0.042 Uiso 1 1 calc R
H18B H 0.2406 0.5754 0.4244 0.042 Uiso 1 1 calc R
H18C H 0.2132 0.4200 0.4657 0.042 Uiso 1 1 calc R
C5 C 0.18350(14) 0.5792(5) 0.06818(12) 0.0276(6) Uani 1 1 d .
H5A H 0.2043 0.7021 0.0578 0.033 Uiso 1 1 calc R
C6 C 0.16073(15) 0.4435(6) 0.03212(12) 0.0327(7) Uani 1 1 d .
H6A H 0.1661 0.4726 -0.0026 0.039 Uiso 1 1 calc R
C9 C 0.14488(12) 0.3491(5) 0.13769(11) 0.0211(6) Uani 1 1 d .
C12 C 0.06109(14) -0.1353(5) 0.26611(10) 0.0227(6) Uani 1 1 d .
H12A H 0.0895 -0.2552 0.2669 0.027 Uiso 1 1 calc R
H12B H 0.0306 -0.1610 0.2395 0.027 Uiso 1 1 calc R
C2 C 0.19557(13) 0.6365(5) 0.20953(12) 0.0253(6) Uani 1 1 d .
H2A H 0.2127 0.7315 0.2330 0.030 Uiso 1 1 calc R
C16 C -0.02224(16) 0.2694(5) 0.45442(12) 0.0321(7) Uani 1 1 d .
H16A H -0.0563 0.3674 0.4524 0.048 Uiso 1 1 calc R
H16B H 0.0133 0.3417 0.4682 0.048 Uiso 1 1 calc R
H16C H -0.0331 0.1521 0.4764 0.048 Uiso 1 1 calc R
C14 C 0.04697(14) 0.0303(5) 0.40450(10) 0.0237(6) Uani 1 1 d .
H14A H 0.0786 0.0923 0.4263 0.028 Uiso 1 1 calc R
H14B H 0.0329 -0.1004 0.4208 0.028 Uiso 1 1 calc R
O5 O 0.20128(11) 0.8139(4) 0.33132(9) 0.0312(5) Uani 1 1 d D
H5B H 0.196(2) 0.690(3) 0.3180(15) 0.058(15) Uiso 1 1 d D
H5C H 0.2385(10) 0.822(10) 0.342(2) 0.11(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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 Cu1 N1 91.29(9)
O1 Cu1 O3 88.58(9)
N1 Cu1 O3 167.33(9)
O1 Cu1 N2 172.77(9)
N1 Cu1 N2 85.01(9)
O3 Cu1 N2 96.40(9)
C8 C7 C6 120.6(3)
C17 O3 Cu1 124.27(18)
C1 O1 Cu1 128.55(18)
C7 C8 C9 122.1(3)
O1 C1 C10 125.0(3)
O1 C1 C2 115.9(3)
C10 C1 C2 119.1(3)
C11 N1 C12 119.0(2)
C11 N1 Cu1 128.0(2)
C12 N1 Cu1 112.73(17)
C1 C10 C11 121.3(3)
C1 C10 C9 119.3(3)
C11 C10 C9 119.4(2)
C13 N2 C14 112.8(2)
C13 N2 Cu1 107.44(17)
C14 N2 Cu1 118.87(18)
O4 C17 O3 124.1(3)
O4 C17 C18 120.1(3)
O3 C17 C18 115.8(3)
N1 C11 C10 125.7(3)
O2 C15 C16 112.3(2)
O2 C15 C14 111.6(2)
C16 C15 C14 109.5(2)
N2 C13 C12 108.3(2)
C2 C3 C4 121.7(3)
C3 C4 C5 121.1(3)
C3 C4 C9 118.8(3)
C5 C4 C9 120.1(3)
C6 C5 C4 121.3(3)
C5 C6 C7 119.2(3)
C8 C9 C4 116.7(3)
C8 C9 C10 123.6(3)
C4 C9 C10 119.6(3)
N1 C12 C13 107.7(2)
C3 C2 C1 121.4(3)
N2 C14 C15 114.2(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu1 O1 1.921(2)
Cu1 N1 1.928(2)
Cu1 O3 1.950(2)
Cu1 N2 2.023(2)
C7 C8 1.365(4)
C7 C6 1.414(5)
O3 C17 1.281(3)
O1 C1 1.314(3)
C8 C9 1.416(4)
O4 C17 1.243(3)
C1 C10 1.410(4)
C1 C2 1.432(4)
N1 C11 1.291(3)
N1 C12 1.477(4)
C10 C11 1.435(4)
C10 C9 1.453(4)
N2 C13 1.479(3)
N2 C14 1.480(3)
C17 C18 1.501(4)
C15 O2 1.428(3)
C15 C16 1.518(4)
C15 C14 1.523(4)
C13 C12 1.511(4)
C3 C2 1.356(4)
C3 C4 1.417(4)
C4 C5 1.416(4)
C4 C9 1.424(4)
C5 C6 1.359(5)
