4,4'-Bipyridine-N-monoxide. A hybrid ligand for building networks using a combination of metal-ligand and hydrogen-bonding interactions.
Hoffart, Dennis J.; Habermehl, Nicolle C.; Loeb, Stephen J.; Dalton transactions (Cambridge, England : 2003)  (2007) 2870–2875; doi:10.1039/b703456c

data_7005597
_publ_section_title
;
 4,4'-Bipyridine-N-monoxide. A hybrid ligand for building networks
 using a combination of metal-ligand and hydrogen-bonding interactions.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2870
_journal_page_last               2875
_journal_paper_doi               10.1039/b703456c
_journal_year                    2007
_chemical_formula_sum            'C40 H39 Cu F12 N8 O7.5 P2'
_chemical_formula_weight         1105.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           104
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2n'
_symmetry_space_group_name_H-M   'P 4 n c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.183(8)
_cell_length_b                   17.183(8)
_cell_length_c                   8.128(6)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.5
_cell_volume                     2400(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'hemisphere 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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18137
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.857200
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blue
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+5.9652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1719
_reflns_number_gt                1777
_reflns_number_total             2113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703456c.txt
_cod_data_source_block           '[Cu(H2O)2(BIPYMO)4][PF6]2'
_cod_original_sg_symbol_H-M      P4nc
_cod_original_formula_sum        'C40 H39 Cu F12 N8 O7.50 P2'
_cod_database_code               7005597