#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/54/7035470.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_7035470
loop_
_publ_author_name
'Chen, Ming'
'Tang, Xiao-Yan'
'Yang, Shui-Ping'
'Li, Huan-Huan'
'Zhao, Hai-Qing'
'Jiang, Zhi-Hong'
'Chen, Jin-Xiang'
'Chen, Wen-Hua'
_publ_section_title
;
 Five water-soluble zwitterionic copper(ii)-carboxylate polymers: role of
 dipyridyl coligands in enhancing the DNA-binding, cleaving and anticancer
 activities.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13369
_journal_page_last               13377
_journal_paper_doi               10.1039/c5dt01648g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C19 H13 Cu N3 O6, 3(H2 O)'
_chemical_formula_sum            'C19 H19 Cu N3 O9'
_chemical_formula_weight         496.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-02 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0020(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1905(5)
_cell_length_b                   7.7875(4)
_cell_length_c                   27.5073(15)
_cell_measurement_reflns_used    6674
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.39
_cell_volume                     1963.92(18)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_molecular_graphics
'Diamond 3.2f (Crystal Impact GbR, 1997-2010)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0234
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17069
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.7197
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5066
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                4415
_reflns_number_total             5066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01648g2.cif
_cod_data_source_block           Cpx3
_cod_depositor_comments
'Adding full bibliography for 7035468--7035472.cif.'
_cod_original_cell_volume        1963.93(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7035470
#BEGIN Tags that were not found in dictionaries:
_publcif_datablock.id            {ebd7af0b-d308-48e7-a90d-7a6ecc6c02e0}
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.52842(2) 0.47511(3) 0.868051(7) 0.02131(7) Uani 1 1 d .
O1 O 0.24603(15) 0.36821(17) 0.81063(5) 0.0300(3) Uani 1 1 d .
O1W O 0.3521(2) 0.4367(3) 0.60218(9) 0.0702(6) Uani 1 1 d D
H1W1 H 0.382(4) 0.508(4) 0.6242(11) 0.084 Uiso 1 1 d D
H2W1 H 0.2601(19) 0.442(4) 0.6018(12) 0.084 Uiso 1 1 d D
O2 O 0.38463(13) 0.59961(16) 0.82647(4) 0.0235(3) Uani 1 1 d .
O2W O 0.0224(2) 0.1471(3) 0.82704(8) 0.0608(5) Uani 1 1 d D
H1W2 H 0.094(3) 0.215(3) 0.8196(11) 0.073 Uiso 1 1 d D
H2W2 H 0.022(3) 0.074(3) 0.8034(9) 0.073 Uiso 1 1 d D
O3 O -0.45104(15) 0.4174(2) 0.74941(5) 0.0384(4) Uani 1 1 d .
O3W O 0.56891(19) 0.1804(3) 0.61367(7) 0.0507(4) Uani 1 1 d D
H1W3 H 0.513(3) 0.266(3) 0.6078(11) 0.061 Uiso 1 1 d D
H2W3 H 0.652(2) 0.219(4) 0.6121(10) 0.061 Uiso 1 1 d D
O4 O -0.32472(14) 0.4646(2) 0.82053(5) 0.0329(3) Uani 1 1 d .
O5 O 0.05133(16) 0.4474(2) 0.60335(5) 0.0376(3) Uani 1 1 d .
O6 O -0.12829(14) 0.25742(18) 0.61113(4) 0.0303(3) Uani 1 1 d .
N1 N 0.39195(16) 0.4434(2) 0.92141(5) 0.0238(3) Uani 1 1 d .
N2 N 0.65367(16) 0.3255(2) 0.91306(5) 0.0240(3) Uani 1 1 d .
N3 N 0.04699(15) 0.55893(18) 0.75145(5) 0.0198(3) Uani 1 1 d .
C1 C 0.2578(2) 0.5083(3) 0.92270(7) 0.0326(4) Uani 1 1 d .
H1 H 0.2237 0.5824 0.8979 0.039 Uiso 1 1 calc R
C2 C 0.1677(2) 0.4700(3) 0.95929(8) 0.0396(5) Uani 1 1 d .
H2 H 0.0736 0.5143 0.9586 0.048 Uiso 1 1 calc R
C3 C 0.2197(2) 0.3647(3) 0.99693(8) 0.0391(5) Uani 1 1 d .
H3 H 0.1616 0.3385 1.0223 0.047 Uiso 1 1 calc R
C4 C 0.3592(2) 0.2988(3) 0.99653(7) 0.0313(4) Uani 1 1 d .
H4 H 0.3968 0.2288 1.0218 0.038 Uiso 1 1 calc R
C5 C 0.44204(19) 0.3388(2) 0.95792(6) 0.0233(3) Uani 1 1 d .
C6 C 0.59134(19) 0.2732(2) 0.95353(6) 0.0236(3) Uani 1 1 d .
C7 C 0.6636(2) 0.1688(3) 0.98797(7) 0.0337(4) Uani 1 1 d .
H7 H 0.6188 0.1351 1.0157 0.040 Uiso 1 1 calc R
C8 C 0.8035(2) 0.1156(3) 0.98037(8) 0.0420(5) Uani 1 1 d .
H8 H 0.8544 0.0458 1.0031 0.050 Uiso 1 1 calc R
C9 C 0.8671(2) 0.1670(3) 0.93867(8) 0.0413(5) Uani 1 1 d .
H9 H 0.9609 0.1312 0.9328 0.050 Uiso 1 1 calc R
C10 C 0.7896(2) 0.2722(3) 0.90589(7) 0.0342(4) Uani 1 1 d .
H10 H 0.8326 0.3072 0.8779 0.041 Uiso 1 1 calc R
C11 C 0.27493(18) 0.5216(2) 0.80697(6) 0.0195(3) Uani 1 1 d .
C12 C 0.17224(19) 0.6441(2) 0.77814(6) 0.0232(3) Uani 1 1 d .
H12A H 0.1355 0.7275 0.8004 0.028 Uiso 1 1 calc R
H12B H 0.2273 0.7061 0.7550 0.028 Uiso 1 1 calc R
C13 C 0.05602(18) 0.5141(2) 0.70425(6) 0.0222(3) Uani 1 1 d .
H13 H 0.1415 0.5357 0.6891 0.027 Uiso 1 1 calc R
C14 C -0.06010(18) 0.4367(2) 0.67834(6) 0.0196(3) Uani 1 1 d .
C15 C -0.18847(18) 0.4132(2) 0.70129(6) 0.0217(3) Uani 1 1 d .
H15 H -0.2689 0.3639 0.6843 0.026 Uiso 1 1 calc R
C16 C -0.19740(18) 0.4632(2) 0.74960(6) 0.0197(3) Uani 1 1 d .
C17 C -0.07545(18) 0.5331(2) 0.77441(6) 0.0215(3) Uani 1 1 d .
H17 H -0.0782 0.5622 0.8071 0.026 Uiso 1 1 calc R
C18 C -0.33884(19) 0.4464(2) 0.77474(6) 0.0220(3) Uani 1 1 d .
C19 C -0.04410(18) 0.3761(2) 0.62596(6) 0.0232(3) Uani 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'
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
O4 Cu1 O2 95.77(5) 1_655 .
O4 Cu1 N2 89.72(6) 1_655 .
O2 Cu1 N2 172.05(6) . .
O4 Cu1 N1 169.29(6) 1_655 .
O2 Cu1 N1 93.30(6) . .
N2 Cu1 N1 80.70(6) . .
O4 Cu1 O6 85.88(6) 1_655 2_556
O2 Cu1 O6 85.28(5) . 2_556
N2 Cu1 O6 100.88(5) . 2_556
N1 Cu1 O6 100.56(5) . 2_556
H1W1 O1W H2W1 104(3) . .
C11 O2 Cu1 119.93(11) . .
H1W2 O2W H2W2 101(2) . .
H1W3 O3W H2W3 105(3) . .
C18 O4 Cu1 130.24(12) . 1_455
C19 O6 Cu1 111.99(11) . 2_546
C1 N1 C5 118.45(16) . .
C1 N1 Cu1 126.65(13) . .
C5 N1 Cu1 114.82(12) . .
C10 N2 C6 118.70(16) . .
C10 N2 Cu1 126.05(13) . .
C6 N2 Cu1 115.23(12) . .
C17 N3 C13 121.46(14) . .
C17 N3 C12 118.85(14) . .
C13 N3 C12 119.65(14) . .
N1 C1 C2 122.67(18) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C1 C2 C3 118.80(19) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C2 C3 C4 119.20(18) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 118.87(18) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 121.97(17) . .
N1 C5 C6 114.75(15) . .
C4 C5 C6 123.28(16) . .
N2 C6 C7 122.08(17) . .
N2 C6 C5 114.41(15) . .
C7 C6 C5 123.50(16) . .
C8 C7 C6 118.74(19) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C7 C8 C9 119.42(19) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C10 C9 C8 118.99(19) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
N2 C10 C9 122.06(19) . .
N2 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
O1 C11 O2 127.08(16) . .
O1 C11 C12 121.41(15) . .
O2 C11 C12 111.48(14) . .
N3 C12 C11 114.18(14) . .
N3 C12 H12A 108.7 . .
C11 C12 H12A 108.7 . .
N3 C12 H12B 108.7 . .
C11 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
N3 C13 C14 120.77(15) . .
N3 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C13 C14 C15 118.28(15) . .
C13 C14 C19 119.91(15) . .
C15 C14 C19 121.80(15) . .
C14 C15 C16 120.37(15) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 118.77(15) . .
C17 C16 C18 119.92(15) . .
C15 C16 C18 121.29(15) . .
N3 C17 C16 120.25(15) . .
N3 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
O3 C18 O4 127.66(16) . .
O3 C18 C16 118.02(15) . .
O4 C18 C16 114.32(15) . .
O5 C19 O6 127.43(16) . .
O5 C19 C14 116.78(16) . .
O6 C19 C14 115.78(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.9452(13) 1_655
Cu1 O2 1.9451(12) .
Cu1 N2 2.0042(14) .
Cu1 N1 2.0112(15) .
Cu1 O6 2.4353(15) 2_556
O1 C11 1.229(2) .
O1W H1W1 0.854(18) .
O1W H2W1 0.846(18) .
O2 C11 1.264(2) .
O2W H1W2 0.878(17) .
O2W H2W2 0.865(17) .
O3 C18 1.225(2) .
O3W H1W3 0.848(17) .
O3W H2W3 0.828(17) .
O4 C18 1.265(2) .
O4 Cu1 1.9452(13) 1_455
O5 C19 1.241(2) .
O6 C19 1.255(2) .
O6 Cu1 2.4353(15) 2_546
N1 C1 1.335(2) .
N1 C5 1.349(2) .
N2 C10 1.344(2) .
N2 C6 1.350(2) .
N3 C17 1.343(2) .
N3 C13 1.353(2) .
N3 C12 1.479(2) .
C1 C2 1.380(3) .
C1 H1 0.9300 .
C2 C3 1.380(3) .
C2 H2 0.9300 .
C3 C4 1.382(3) .
C3 H3 0.9300 .
C4 C5 1.385(2) .
C4 H4 0.9300 .
C5 C6 1.477(2) .
C6 C7 1.383(2) .
C7 C8 1.380(3) .
C7 H7 0.9300 .
C8 C9 1.383(3) .
C8 H8 0.9300 .
C9 C10 1.379(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.525(2) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.380(2) .
C13 H13 0.9300 .
C14 C15 1.388(2) .
C14 C19 1.533(2) .
C15 C16 1.393(2) .
C15 H15 0.9300 .
C16 C17 1.382(2) .
C16 C18 1.520(2) .
C17 H17 0.9300 .
#BEGIN Loops that were not found in dictionaries:
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
#END Loops that were not found in dictionaries
