Two New Hybrid Organic/Inorganic Copper(II)−Oxovanadate(V) Diphosphonates: [Cu2(phen)2(O3PCH2PO3)(V2O5)(H2O)]·H2O and [Cu2(phen)2(O3P(CH2)3PO3)(V2O5)]·C3H8. Synthesis, Structure, and Magnetic Properties
Ushak, Svetlana; Spodine, Evgenia; Le Fur, Eric; Venegas-Yazigi, Diego; Pivan, Jean-Yves; Schnelle, Walter; Cardoso-Gil, Raul; Kniep, Rüdiger; Inorganic Chemistry 45 (2006) 5393–5398; doi:10.1021/ic060152g

data_4332242
_publ_section_title
;
 Two New Hybrid Organic/Inorganic Copper(II)&#x2212;Oxovanadate(V)
 Diphosphonates: [Cu2(phen)2(O3PCH2PO3)(V2O5)(H2O)]&#x00B7;H2O and
 [Cu2(phen)2(O3P(CH2)3PO3)(V2O5)]&#x00B7;C3H8. Synthesis, Structure, and
 Magnetic Properties
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5393
_journal_page_last               5398
_journal_paper_doi               10.1021/ic060152g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C25 H20 Cu2 N4 O13 P2 V2'
_chemical_formula_weight         875.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.988(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7880(17)
_cell_length_b                   17.887(3)
_cell_length_c                   14.158(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.615
_cell_measurement_theta_min      2.272
_cell_volume                     2978.0(8)
_computing_cell_refinement       'SMART-NT (Bruker, 2001)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL-NT'
_computing_publication_material  'Bruker SHELXTL-NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Brucker Smart Apex'
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24950
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6773
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+1.2336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                5287
_reflns_number_total             6773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060152gsup1.cif
_cod_data_source_block           su3009045
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4332242