Pyrophosphate-Mediated Magnetic Interactions in Cu(II) Coordination Complexes
Nadia Marino; Oluwatayo. F. Ikotun; Miguel Julve; Francesc Lloret; Juan Cano; Robert P. Doyle; Inorganic Chemistry 50 (2011) 378–389; doi:10.1021/ic1020884

data_4324176
_publ_section_title
;
 Pyrophosphate-Mediated Magnetic Interactions in Cu(II) Coordination
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              378
_journal_page_last               389
_journal_paper_doi               10.1021/ic1020884
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '2(C24 H13 Cu2 N6 O7 P2), 25(H2O)'
_chemical_formula_sum            'C48 H86 Cu4 N12 O39 P4'
_chemical_formula_weight         1833.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.646(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.942(5)
_cell_length_b                   21.485(8)
_cell_length_c                   13.046(8)
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      21.61
_cell_measurement_theta_min      2.38
_cell_volume                     3626(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      98(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31780
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            olive-green
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.460
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0717
_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^)+(0.1141P)^2^+5.7445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2216
_reflns_number_gt                4513
_reflns_number_total             7432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1020884_si_002_4.cif
_cod_data_source_block           3
_cod_database_code               4324176