#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:25:55 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153199 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/54/7035472.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_7035472
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         '2(C21 H13 Cu N3 O7), 6(H2 O), 2(H O0.50)'
_chemical_formula_sum            'C42 H40 Cu2 N6 O21'
_chemical_formula_weight         1091.88
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-02 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                112.47(3)
_cell_angle_beta                 93.34(3)
_cell_angle_gamma                99.01(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6748(17)
_cell_length_b                   11.213(2)
_cell_length_c                   12.653(3)
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.40
_cell_volume                     1113.8(5)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_laue_measured_fraction_full 0.958
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7035
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         1.756
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0649
_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)+(0.0637P)²+8.5537P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3414
_reflns_number_total             3763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01648g2.cif
_cod_data_source_block           Cpx5
_cod_depositor_comments
'Adding full bibliography for 7035468--7035472.cif.'
_cod_database_code               7035472
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.829
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30737(7) 0.10495(6) 0.26886(6) 0.0131(2) Uani 1 1 d D . . . .
O1 O 0.4275(4) 0.1206(4) 0.1456(3) 0.0182(8) Uani 1 1 d . . . . .
O1WA O 0.1317(5) -0.0566(4) 0.1265(4) 0.0089(9) Uani 0.837(7) 1 d D . P A 1
O1WB O 0.0688(15) -0.0228(17) 0.2033(18) 0.0089(9) Uani 0.163(7) 1 d D . P A 2
O2 O 0.6331(5) 0.2522(4) 0.2758(4) 0.0244(9) Uani 1 1 d . . . . .
O2W O -0.2051(5) -0.0894(5) 0.0628(4) 0.0289(10) Uani 1 1 d D . . . .
H1W2 H -0.248(8) -0.102(8) 0.007(4) 0.035 Uiso 1 1 d D U . . .
H2W2 H -0.134(6) -0.059(7) 0.105(5) 0.035 Uiso 1 1 d D U . . .
O3 O 0.8271(4) 0.6670(4) 0.0816(4) 0.0206(9) Uani 1 1 d . . . . .
O3W O 0.4444(5) 0.4350(5) 0.0833(5) 0.0348(11) Uani 1 1 d D . . . .
H1W3 H 0.391(8) 0.420(8) 0.030(4) 0.042 Uiso 1 1 d D U . . .
H2W3 H 0.428(9) 0.436(9) 0.140(3) 0.042 Uiso 1 1 d D U . . .
O4 O 1.0815(5) 0.7202(4) 0.1553(4) 0.0254(10) Uani 1 1 d . . . . .
O4W O 0.8481(11) 0.4890(6) 0.4373(7) 0.093(3) Uani 1 1 d . . . . .
H1W4 H 0.8150 0.4197 0.3768 0.112 Uiso 1 1 d R U . . .
H2W4 H 0.9213 0.5367 0.4213 0.112 Uiso 1 1 d R U . . .
O5 O 1.1670(5) 0.2194(4) 0.2559(4) 0.0235(9) Uani 1 1 d . . . . .
O5W O 1.4619(15) 0.4469(13) 0.5031(11) 0.061(3) Uani 0.5 1 d . . P B -1
H1W5 H 1.4708 0.4848 0.4564 0.073 Uiso 0.5 1 d R U P B -1
H2W5 H 1.3750 0.4568 0.5299 0.073 Uiso 0.5 1 d R U P B -1
O6 O 1.3257(5) 0.4081(4) 0.2780(4) 0.0331(11) Uani 1 1 d . . . . .
N1 N 0.2381(6) 0.1207(5) 0.4227(4) 0.0224(11) Uani 1 1 d . . . . .
N2 N 0.4020(5) -0.0414(5) 0.2868(4) 0.0154(10) Uani 1 1 d . . . . .
N3 N 0.7917(5) 0.3067(4) 0.1121(4) 0.0125(9) Uani 1 1 d . . . . .
C1 C 0.1648(8) 0.2079(7) 0.4931(5) 0.0293(15) Uani 1 1 d . . . . .
H1 H 0.1455 0.2797 0.4755 0.035 Uiso 1 1 calc R U . . .
C2 C 0.1142(8) 0.1972(7) 0.5943(6) 0.0331(16) Uani 1 1 d . . . . .
H2 H 0.0631 0.2620 0.6439 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1390(8) 0.0930(7) 0.6208(6) 0.0315(15) Uani 1 1 d . . . . .
H3 H 0.1044 0.0855 0.6882 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2159(7) -0.0026(6) 0.5475(5) 0.0259(14) Uani 1 1 d . . . . .
C5 C 0.2470(8) -0.1156(7) 0.5657(6) 0.0308(15) Uani 1 1 d . . . . .
H5 H 0.2144 -0.1297 0.6311 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3228(8) -0.2035(7) 0.4906(6) 0.0304(15) Uani 1 1 d . . . . .
H6 H 0.3395 -0.2787 0.5038 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3779(7) -0.1847(6) 0.3920(5) 0.0232(13) Uani 1 1 d . . . . .
C8 C 0.4615(7) -0.2682(6) 0.3123(6) 0.0282(14) Uani 1 1 d . . . . .
H8 H 0.4797 -0.3467 0.3187 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5152(7) -0.2355(6) 0.2270(6) 0.0262(14) Uani 1 1 d . . . . .
H9 H 0.5742 -0.2897 0.1744 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4840(6) -0.1220(5) 0.2164(5) 0.0174(12) Uani 1 1 d . . . . .
H10 H 0.5233 -0.1011 0.1558 0.021 Uiso 1 1 calc R U . . .
C11 C 0.3504(7) -0.0723(6) 0.3734(5) 0.0207(12) Uani 1 1 d . . . . .
C12 C 0.2660(7) 0.0163(6) 0.4502(5) 0.0211(13) Uani 1 1 d . . . . .
C13 C 0.5652(6) 0.1967(5) 0.1771(5) 0.0161(12) Uani 1 1 d . . . . .
C14 C 0.6393(6) 0.2097(5) 0.0746(5) 0.0141(11) Uani 1 1 d . . . . .
H14A H 0.6579 0.1228 0.0227 0.017 Uiso 1 1 calc R U . . .
H14B H 0.5653 0.2381 0.0307 0.017 Uiso 1 1 calc R U . . .
C15 C 0.7989(6) 0.4239(5) 0.1021(4) 0.0123(11) Uani 1 1 d . . . . .
H15 H 0.7080 0.4429 0.0710 0.015 Uiso 1 1 calc R U . . .
C16 C 0.9381(6) 0.5153(5) 0.1372(4) 0.0118(11) Uani 1 1 d . . . . .
C17 C 1.0686(6) 0.4851(5) 0.1858(5) 0.0147(11) Uani 1 1 d . . . . .
H17 H 1.1650 0.5472 0.2117 0.018 Uiso 1 1 calc R U . . .
C18 C 1.0580(6) 0.3654(5) 0.1962(5) 0.0148(11) Uani 1 1 d . . . . .
C19 C 0.9172(6) 0.2763(5) 0.1573(5) 0.0139(11) Uani 1 1 d . . . . .
H19 H 0.9087 0.1932 0.1623 0.017 Uiso 1 1 calc R U . . .
C20 C 1.1976(7) 0.3309(6) 0.2487(5) 0.0169(12) Uani 1 1 d . . . . .
C21 C 0.9493(6) 0.6453(5) 0.1233(5) 0.0140(11) 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'
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
O5 Cu1 O1 94.31(16) 1_455 .
O5 Cu1 N1 90.26(18) 1_455 .
O1 Cu1 N1 164.41(19) . .
O5 Cu1 N2 165.29(17) 1_455 .
O1 Cu1 N2 96.80(17) . .
N1 Cu1 N2 81.56(19) . .
O5 Cu1 O1WB 74.0(5) 1_455 .
O1 Cu1 O1WB 113.6(6) . .
N1 Cu1 O1WB 82.0(6) . .
N2 Cu1 O1WB 92.7(5) . .
O5 Cu1 O1WA 84.62(17) 1_455 .
O1 Cu1 O1WA 86.76(16) . .
N1 Cu1 O1WA 108.53(18) . .
N2 Cu1 O1WA 86.41(17) . .
C13 O1 Cu1 117.2(4) . .
H1W2 O2W H2W2 149(8) . .
H1W3 O3W H2W3 131(7) . .
H1W4 O4W H2W4 107.7 . .
C20 O5 Cu1 130.1(4) . 1_655
H1W5 O5W H2W5 107.7 . .
C1 N1 C12 118.2(5) . .
C1 N1 Cu1 129.9(4) . .
C12 N1 Cu1 111.7(4) . .
C10 N2 C11 116.9(5) . .
C10 N2 Cu1 129.5(4) . .
C11 N2 Cu1 112.6(4) . .
C19 N3 C15 121.9(5) . .
C19 N3 C14 118.9(4) . .
C15 N3 C14 119.2(4) . .
N1 C1 C2 121.9(6) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 120.0(6) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 119.9(6) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C12 C4 C3 116.8(6) . .
C12 C4 C5 118.4(6) . .
C3 C4 C5 124.8(6) . .
C6 C5 C4 121.1(6) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 121.4(6) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C8 C7 C11 116.6(6) . .
C8 C7 C6 125.1(6) . .
C11 C7 C6 118.3(6) . .
C9 C8 C7 119.4(6) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 119.9(6) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N2 C10 C9 123.5(5) . .
N2 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
N2 C11 C7 123.7(5) . .
N2 C11 C12 116.6(5) . .
C7 C11 C12 119.7(5) . .
N1 C12 C4 123.1(6) . .
N1 C12 C11 115.9(5) . .
C4 C12 C11 121.0(5) . .
O2 C13 O1 126.1(5) . .
O2 C13 C14 122.0(5) . .
O1 C13 C14 111.9(5) . .
N3 C14 C13 111.8(4) . .
N3 C14 H14A 109.3 . .
C13 C14 H14A 109.3 . .
N3 C14 H14B 109.3 . .
C13 C14 H14B 109.3 . .
H14A C14 H14B 107.9 . .
N3 C15 C16 120.1(5) . .
N3 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C17 118.3(5) . .
C15 C16 C21 120.7(5) . .
C17 C16 C21 121.0(5) . .
C18 C17 C16 120.6(5) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C19 C18 C17 118.8(5) . .
C19 C18 C20 119.8(5) . .
C17 C18 C20 121.4(5) . .
N3 C19 C18 120.3(5) . .
N3 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
O6 C20 O5 126.7(5) . .
O6 C20 C18 119.6(5) . .
O5 C20 C18 113.7(5) . .
O4 C21 O3 126.6(5) . .
O4 C21 C16 115.8(5) . .
O3 C21 C16 117.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.945(4) 1_455
Cu1 O1 1.973(4) .
Cu1 N1 2.021(5) .
Cu1 N2 2.025(5) .
Cu1 O1WB 2.233(10) .
Cu1 O1WA 2.274(4) .
O1 C13 1.296(7) .
O2 C13 1.224(7) .
O2W H1W2 0.74(2) .
O2W H2W2 0.74(2) .
O3 C21 1.255(7) .
O3W H1W3 0.74(2) .
O3W H2W3 0.74(2) .
O4 C21 1.253(7) .
O4W H1W4 0.8499 .
O4W H2W4 0.8499 .
O5 C20 1.275(7) .
O5 Cu1 1.945(4) 1_655
O5W H1W5 0.8500 .
O5W H2W5 0.8499 .
O6 C20 1.236(7) .
N1 C1 1.322(8) .
N1 C12 1.394(8) .
N2 C10 1.333(7) .
N2 C11 1.350(7) .
N3 C19 1.350(7) .
N3 C15 1.359(7) .
N3 C14 1.496(7) .
C1 C2 1.419(9) .
C1 H1 0.9500 .
C2 C3 1.375(10) .
C2 H2 0.9500 .
C3 C4 1.411(9) .
C3 H3 0.9500 .
C4 C12 1.408(9) .
C4 C5 1.433(9) .
C5 C6 1.366(10) .
C5 H5 0.9500 .
C6 C7 1.438(9) .
C6 H6 0.9500 .
C7 C8 1.413(9) .
C7 C11 1.418(8) .
C8 C9 1.351(9) .
C8 H8 0.9500 .
C9 C10 1.395(8) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.429(8) .
C13 C14 1.526(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.382(8) .
C15 H15 0.9500 .
C16 C17 1.404(7) .
C16 C21 1.522(7) .
C17 C18 1.388(8) .
C17 H17 0.9500 .
C18 C19 1.379(8) .
C18 C20 1.520(7) .
C19 H19 0.9500 .
