Synthesis, X-ray crystal structures, magnetism, and DNA cleavage properties of copper(ii) complexes with 1,4-tpbd ligand
Li, Dongdong; Tian, Jinlei; Kou, Yingying; Huang, Fuping; Chen, Gongjun; Gu, Wen; Liu, Xin; Liao, Daizheng; Cheng, Peng; Yan, Shiping; Dalton Transactions  (2009) 3574–3583; doi:10.1039/b823472h

data_7001155
_publ_section_title
;
 Synthesis, X-ray crystal structures, magnetism, and DNA cleavage
 properties of copper(ii) complexes with 1,4-tpbd ligand
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3574
_journal_page_last               3583
_journal_paper_doi               10.1039/b823472h
_journal_year                    2009
_chemical_formula_sum            'C50 H52 Cl4 Cu2 N10 O20'
_chemical_formula_weight         1381.90
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.99(3)
_cell_angle_beta                 78.94(3)
_cell_angle_gamma                77.72(3)
_cell_formula_units_Z            1
_cell_length_a                   10.014(2)
_cell_length_b                   12.259(3)
_cell_length_c                   12.887(3)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.857
_cell_measurement_theta_min      1.755
_cell_volume                     1391.6(7)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w 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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8553
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0459
_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/[\s^2^(Fo^2^)+(0.0869P)^2^+1.0182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                4375
_reflns_number_total             4871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823472h.txt
_cod_data_source_block           r80110a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1391.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001155