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_4324174
_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         'C20 H20 Cu2 N4 O14 P4'
_chemical_formula_sum            'C20 H20 Cu2 N4 O14 P4'
_chemical_formula_weight         791.36
_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                110.133(2)
_cell_angle_beta                 110.318(2)
_cell_angle_gamma                98.579(2)
_cell_formula_units_Z            1
_cell_length_a                   8.7298(9)
_cell_length_b                   9.0086(9)
_cell_length_c                   10.0823(10)
_cell_measurement_reflns_used    3511
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.38
_cell_volume                     664.83(12)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6174
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0900P)^2^+0.2290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                2632
_reflns_number_total             2893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1020884_si_002_2.cif
_cod_data_source_block           1b
_cod_database_code               4324174