Synthesis, structure, magnetic properties and DNA cleavage of binuclear Cu(II) Schiff-base complexes
Kou, Yingying; Tian, Jinlei; Li, Dongdong; Gu, Wen; Liu, Xin; Yan, Shiping; Liao, Daizheng; Cheng, Peng; Dalton Transactions  (2009) 2374–2382; doi:10.1039/b819052f

data_7000816
_publ_section_title
;
 Synthesis, structure, magnetic properties and DNA cleavage of
 binuclear Cu(II) Schiff-base complexes
;
_journal_coden_ASTM              DTARAF
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2374
_journal_page_last               2382
_journal_paper_doi               10.1039/b819052f
_journal_year                    2009
_chemical_formula_moiety         'C51 H64 Cu2 N7 O11 P'
_chemical_formula_sum            'C51 H64 Cu2 N7 O11 P'
_chemical_formula_weight         1109.14
_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                102.90(3)
_cell_angle_beta                 107.26(3)
_cell_angle_gamma                92.94(3)
_cell_formula_units_Z            2
_cell_length_a                   10.718(2)
_cell_length_b                   15.912(3)
_cell_length_c                   17.567(4)
_cell_measurement_reflns_used    7341
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.964
_cell_measurement_theta_min      1.579
_cell_volume                     2766.5(12)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0968
_diffrn_reflns_av_sigmaI/netI    0.1587
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16379
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.9344
_exptl_absorpt_correction_T_min  0.9039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0843
_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^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                6124
_reflns_number_total             9614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B819052f.txt
_cod_data_source_block           r80124a
_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        2766.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000816