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_4332243
_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            'C30 H30 Cu2 N4 O11 P2 V2'
_chemical_formula_weight         913.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.063(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0247(13)
_cell_length_b                   18.664(2)
_cell_length_c                   15.0544(17)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.371
_cell_measurement_theta_min      2.182
_cell_volume                     3097.7(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART 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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10892
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    2.115
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.661
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+7.7254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                2321
_reflns_number_total             2725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060152gsup1.cif
_cod_data_source_block           su0410042A
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4332243