Inorganic-Organic Hybrids Formed by P,P'-Diphenylmethylenediphosphinate, pcp2-, with the Cu2+ Ion. X-ray Crystal Structures of [Cu(pcp)(H2O)2].H2O and [Cu(pcp)(bipy)(H2O)]
Samuele Ciattini; Ferdinando Costantino; Pablo Lorenzo-Luis; Stefano Midollini; Annabella Orlandini; Alberto Vacca; Inorganic Chemistry 44 (2005) 4008–4016; doi:10.1021/ic050171a

data_4308925
_publ_contact_author             'Orlandini, Annabella'
_publ_contact_author_email       annabella.bianchi@iccom.cnr.it
_publ_section_title
;
Inorganic-Organic Hybrids Formed by
P,P'-Diphenylmethylenediphosphinate, pcp2-, with the Cu2+ Ion. X-ray
Crystal Structures of [Cu(pcp)(H2O)2].H2O and [Cu(pcp)(bipy)(H2O)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4008
_journal_page_last               4016
_journal_paper_doi               10.1021/ic050171a
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C13 H18 Cu1 O7 P2'
_chemical_formula_structural     'C13 H18 CU1 O7 P2'
_chemical_formula_sum            'C13 H18 Cu O7 P2'
_chemical_formula_weight         411.75
_chemical_name_systematic
;
 P,P'-diphenylmethylenediphosphinate copper(II) tris-aquo
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2002-02-06T08:38:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.490(8)
_cell_length_b                   9.443(3)
_cell_length_c                   9.434(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     1.5418
_cell_volume                     1627.7(10)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1904
_diffrn_reflns_theta_full        55.07
_diffrn_reflns_theta_max         55.07
_diffrn_reflns_theta_min         4.68
_exptl_absorpt_coefficient_mu    4.064
_exptl_absorpt_correction_T_max  1.2835
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            pale-blue
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.3
_refine_ls_shift/su_mean         0.074
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+11.2388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                1476
_reflns_number_total             1904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050171asi20050201_080716_2.cif
_cod_data_source_block           cu(pcp)(H2O)2.H2O
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4308925
_exptl_absorpt_factor_mur        0.049
_exptl_absorpt_correction_t_ave  0.972