First hexanuclear copper(II) pyrophosphate through hydrolysis of phosphodiester with a dicopper complex.
Sabiah, Shahulhameed; Varghese, Babu; Murthy, Narasimha N; Chemical communications (Cambridge, England) 34 (2009) 5636–5638; doi:10.1039/b910094f

data_7104734
_publ_section_title
;
 First hexanuclear copper(II) pyrophosphate through hydrolysis of
 phosphodiester with a dicopper complex.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5636
_journal_page_last               5638
_journal_paper_doi               10.1039/b910094f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C128 H132 Cl4 Cu6 N16 O36 P4'
_chemical_formula_weight         3117.42
_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                105.052(12)
_cell_angle_beta                 103.96(2)
_cell_angle_gamma                116.852(18)
_cell_formula_units_Z            1
_cell_length_a                   15.990(4)
_cell_length_b                   16.422(2)
_cell_length_c                   16.724(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     3440.4(12)
_computing_cell_refinement       'cad4 programs'
_computing_data_collection       'cad4 programs'
_computing_data_reduction        'xcad4 (wingx)'
_computing_molecular_graphics    'ORTEP3 (WINGX)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (WINGX)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CAD4 Diffractometer'
_diffrn_measurement_method       '\w-2\t scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13014
_diffrn_reflns_theta_full        67.94
_diffrn_reflns_theta_max         67.94
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.866
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was 3
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1602
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00036(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         12527
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0539
_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^)+(0.1075P)^2^+4.2717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                9514
_reflns_number_total             12527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910094f.txt
_cod_data_source_block           615835
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104734