Structure and Magnetic Properties of the Hybrid System Copper(II) μ2-2,2'-Bipyridine-3-carboxylate-N,N':O-μ2-phosphate-O,O'
Yanko Moreno; G. Cárdenas; Antoine Tissot; Octavio Peña; J.-Y. Pivan; Ricardo Baggio; Inorganic Chemistry 47 (2008) 2334–2337; doi:10.1021/ic701137d

data_4304007
_publ_contact_author
;
Yanko Moreno 
Depto. de Qu\'imica Anal\'itica e Inorg\'anica
Facultad de Ciencias Qu\'imicas. 
Universidad de Concepci\'on.
Casilla 233 
Concepci\'on, Chile. 
;
_publ_contact_author_email       ymoreno@udec.cl
_publ_contact_author_fax         56-41-245974
_publ_contact_author_phone       56-41-203411
_publ_section_title
;
Structure and Magnetic Properties of the Hybrid System Copper(II)
\m2-2,2'-Bipyridine-3-carboxylate-N,N':O-\m2-phosphate-O,O'
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2334
_journal_page_last               2337
_journal_paper_doi               10.1021/ic701137d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_iupac          'P O4 H2, C11 H7 N2 O2, Cu'
_chemical_formula_moiety         'C11 H9 Cu N2 O6 P'
_chemical_formula_sum            'C11 H9 Cu N2 O6 P'
_chemical_formula_weight         359.71
_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
_audit_update_record
;
2006-09-21 # Formatted by publCIF
;
_cell_angle_alpha                104.645(6)
_cell_angle_beta                 106.000(6)
_cell_angle_gamma                102.841(6)
_cell_formula_units_Z            2
_cell_length_a                   8.239(3)
_cell_length_b                   8.805(3)
_cell_length_c                   9.558(3)
_cell_measurement_temperature    275(2)
_cell_volume                     612.3(4)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000 )'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2000 )'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2000)'
_computing_publication_material
'SHELXTL-NT (Sheldrick, 2000), PLATON (Spek, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      275(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker 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  0.055
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5195
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_correction_T_min  0.7209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0692
_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^)+(0.0981P)^2^+3.2299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1900
_reflns_number_gt                1942
_reflns_number_total             2660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic701137d-file002.cif
_cod_data_source_block           Cu(PO4H2)Bipy-COO
_cod_database_code               4304007