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_7003125
_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            'C52 H67 Cu4 N11 O22 P2'
_chemical_formula_weight         1514.27
_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                81.0510(10)
_cell_angle_beta                 87.4410(10)
_cell_angle_gamma                78.3510(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3151(10)
_cell_length_b                   15.0690(11)
_cell_length_c                   32.232(2)
_cell_measurement_temperature    100(2)
_cell_volume                     6256.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart Apex'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46469
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   emprical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parellelopiped
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1652
_refine_ls_number_reflns         21846
_refine_ls_number_restraints     1866
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+25.6735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                18154
_reflns_number_total             21846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712876b.txt
_cod_data_source_block           compound3
_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        6256.4(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003125