Synthesis, structure, magnetism and nuclease activity of tetranuclear copper(ii) phosphonates containing ancillary 2,2′-bipyridine or 1,10-phenanthroline ligands
Chandrasekhar, Vadapalli; Azhakar, Ramachandran; Senapati, Tapas; Thilagar, Pakkirisamy; Ghosh, Surajit; Verma, Sandeep; Boomishankar, Ramamoorthy; Steiner, Alexander; Kögerler, Paul; Dalton Transactions  (2008) 1150–1160; doi:10.1039/b712876b

data_7003123
_publ_section_title
;
 Synthesis, structure, magnetism and nuclease activity of tetranuclear
 copper(ii) phosphonates containing ancillary 2,2&#x2032;-bipyridine or
 1,10-phenanthroline ligands
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1150
_journal_page_last               1160
_journal_paper_doi               10.1039/b712876b
_journal_year                    2008
_chemical_formula_sum            'C56 H62 Cl10 Cu4 N10 O12 P2'
_chemical_formula_weight         1737.76
_chemical_name_systematic
;
?
;
_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                67.88(3)
_cell_angle_beta                 72.84(3)
_cell_angle_gamma                84.47(3)
_cell_formula_units_Z            1
_cell_length_a                   10.762(3)
_cell_length_b                   12.649(4)
_cell_length_c                   14.253(4)
_cell_measurement_temperature    213(2)
_cell_volume                     1717.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'STOE IPDS'
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10919
_diffrn_reflns_theta_full        24.27
_diffrn_reflns_theta_max         24.27
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             880
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5117
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                2857
_reflns_number_total             5117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712876b.txt
_cod_data_source_block           compound1
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1717.2(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003123