#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:25:55 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153199 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/54/7035469.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_7035469
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         'C9 H9 Cu N O8, O0.50, O0.50, H2 O'
_chemical_formula_sum            'C9 H11 Cu N O10'
_chemical_formula_weight         356.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 113.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2384(18)
_cell_length_b                   7.4454(15)
_cell_length_c                   23.041(6)
_cell_measurement_reflns_used    7764
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.86
_cell_volume                     1456.4(6)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0532
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14424
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.345
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.8360
_exptl_absorpt_correction_T_min  0.5764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0831P)²+3.1982P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2704
_reflns_number_total             3336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01648g2.cif
_cod_data_source_block           Cpx2
_cod_depositor_comments
'Adding full bibliography for 7035468--7035472.cif.'
_cod_database_code               7035469
_publcif_datablock.id            {f3bd641e-01f1-4718-b2c9-9c64828c0a45}
_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   0.576
_shelx_estimated_absorpt_t_max   0.836
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.61893(6) 0.45584(7) 0.28820(2) 0.0250(2) Uani 1 1 d . . .
O1 O 0.4012(4) 0.4839(5) 0.23051(16) 0.0332(8) Uani 1 1 d . . .
O1W O 0.8351(4) 0.4214(6) 0.34788(17) 0.0402(9) Uani 1 1 d D . .
H1W1 H 0.812(8) 0.530(3) 0.350(3) 0.048 Uiso 1 1 d D U .
H2W1 H 0.850(7) 0.371(7) 0.3830(16) 0.048 Uiso 1 1 d D U .
O2 O 0.4111(4) 0.2483(5) 0.17152(16) 0.0358(8) Uani 1 1 d . . .
O2W O 0.5408(4) 0.3248(5) 0.34429(16) 0.0351(8) Uani 1 1 d D . .
H1W2 H 0.612(5) 0.281(7) 0.3770(17) 0.042 Uiso 1 1 d D U .
H2W2 H 0.478(5) 0.246(6) 0.320(2) 0.042 Uiso 1 1 d D U .
O3 O -0.0594(5) 0.1991(7) -0.03793(18) 0.0585(12) Uani 1 1 d . . .
O4 O -0.2839(5) 0.3259(7) -0.04683(18) 0.0581(12) Uani 1 1 d . . .
O5 O -0.3089(4) 0.5775(4) 0.22862(15) 0.0286(7) Uani 1 1 d . . .
O6 O -0.1680(5) 0.3453(5) 0.21793(17) 0.0435(9) Uani 1 1 d . . .
O3W O 0.4981(11) 0.3666(18) 0.0688(4) 0.077(3) Uani 0.5 1 d . . P
O4W O 0.7530(13) 0.8853(15) 0.0377(4) 0.071(3) Uani 0.5 1 d . . P
O5W O 0.8966(5) 0.0528(6) 0.1567(2) 0.0616(12) Uani 1 1 d . . .
H1W5 H 0.9442 0.1483 0.1542 0.074 Uiso 1 1 d R U .
H2W5 H 0.8857 0.0551 0.1916 0.074 Uiso 1 1 d R U .
N1 N -0.0762(4) 0.5255(5) 0.13468(17) 0.0247(8) Uani 1 1 d . . .
C1 C 0.3418(5) 0.3731(6) 0.1850(2) 0.0254(9) Uani 1 1 d . . .
C2 C 0.1693(5) 0.4022(6) 0.1453(2) 0.0231(8) Uani 1 1 d . . .
C3 C 0.0803(5) 0.5044(6) 0.1689(2) 0.0257(9) Uani 1 1 d . . .
H3 H 0.1287 0.5600 0.2091 0.031 Uiso 1 1 calc R U .
C4 C -0.1477(5) 0.4564(6) 0.0759(2) 0.0302(10) Uani 1 1 d . . .
H4 H -0.2570 0.4761 0.0527 0.036 Uiso 1 1 calc R U .
C5 C -0.0627(5) 0.3574(6) 0.04955(19) 0.0278(9) Uani 1 1 d . . .
C6 C 0.0978(5) 0.3280(6) 0.0854(2) 0.0267(9) Uani 1 1 d . . .
H6 H 0.1578 0.2570 0.0688 0.032 Uiso 1 1 calc R U .
C7 C -0.1427(6) 0.2850(7) -0.0169(2) 0.0341(11) Uani 1 1 d . . .
C8 C -0.1711(5) 0.6229(6) 0.1641(2) 0.0301(10) Uani 1 1 d . . .
H8A H -0.2672 0.6722 0.1305 0.036 Uiso 1 1 calc R U .
H8B H -0.1090 0.7247 0.1894 0.036 Uiso 1 1 calc R U .
C9 C -0.2180(5) 0.4984(6) 0.2066(2) 0.0252(9) 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'
Cu Cu 0.3201 1.2651 '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'
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
O1 Cu1 O1W 177.90(15) . .
O1 Cu1 O5 91.00(14) . 1_655
O1W Cu1 O5 91.03(14) . 1_655
O1 Cu1 O2W 87.33(15) . .
O1W Cu1 O2W 90.62(15) . .
O5 Cu1 O2W 176.96(14) 1_655 .
O1 Cu1 O2 85.47(13) . 2_655
O1W Cu1 O2 95.08(15) . 2_655
O5 Cu1 O2 88.57(12) 1_655 2_655
O2W Cu1 O2 93.82(14) . 2_655
O1 Cu1 H1W1 155.5(7) . .
O1W Cu1 H1W1 25.4(6) . .
O5 Cu1 H1W1 84.9(17) 1_655 .
O2W Cu1 H1W1 97.6(17) . .
O2 Cu1 H1W1 70.3(8) 2_655 .
C1 O1 Cu1 119.2(3) . .
Cu1 O1W H1W1 73(4) . .
Cu1 O1W H2W1 118(4) . .
H1W1 O1W H2W1 108(4) . .
C1 O2 Cu1 115.5(3) . 2_645
Cu1 O2W H1W2 115(4) . .
Cu1 O2W H2W2 103(4) . .
H1W2 O2W H2W2 114(4) . .
C9 O5 Cu1 121.3(3) . 1_455
H1W5 O5W H2W5 107.7 . .
C4 N1 C3 121.7(4) . .
C4 N1 C8 119.9(4) . .
C3 N1 C8 118.4(4) . .
O2 C1 O1 126.6(4) . .
O2 C1 C2 119.0(4) . .
O1 C1 C2 114.5(4) . .
C3 C2 C6 119.2(4) . .
C3 C2 C1 119.5(4) . .
C6 C2 C1 121.4(4) . .
N1 C3 C2 120.0(4) . .
N1 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
N1 C4 C5 120.4(4) . .
N1 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C4 C5 C6 118.5(4) . .
C4 C5 C7 120.0(4) . .
C6 C5 C7 121.5(4) . .
C2 C6 C5 120.2(4) . .
C2 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
O3 C7 O4 125.8(5) . .
O3 C7 C5 116.7(4) . .
O4 C7 C5 117.3(4) . .
N1 C8 C9 111.2(4) . .
N1 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
N1 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
O6 C9 O5 126.5(4) . .
O6 C9 C8 121.7(4) . .
O5 C9 C8 111.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.936(3) .
Cu1 O1W 1.944(4) .
Cu1 O5 1.968(3) 1_655
Cu1 O2W 1.969(3) .
Cu1 O2 2.425(4) 2_655
Cu1 H1W1 1.88(6) .
O1 C1 1.276(6) .
O1W H1W1 0.843(19) .
O1W H2W1 0.851(19) .
O2 C1 1.235(5) .
O2 Cu1 2.425(4) 2_645
O2W H1W2 0.845(19) .
O2W H2W2 0.858(19) .
O3 C7 1.237(6) .
O4 C7 1.249(6) .
O5 C9 1.284(5) .
O5 Cu1 1.968(3) 1_455
O6 C9 1.219(6) .
O5W H1W5 0.8499 .
O5W H2W5 0.8500 .
N1 C4 1.352(6) .
N1 C3 1.356(6) .
N1 C8 1.491(5) .
C1 C2 1.508(6) .
C2 C3 1.380(6) .
C2 C6 1.387(6) .
C3 H3 0.9500 .
C4 C5 1.380(7) .
C4 H4 0.9500 .
C5 C6 1.401(6) .
C5 C7 1.513(6) .
C6 H6 0.9500 .
C8 C9 1.529(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
