Structure and Magnetism of a New Hydrogen-Bonded Layered Cobalt(II) Network, Constructed by the Unprecedented Carboxylate-Phosphinate Ligand [O2(C6H5)PCH2CO2]2-
Stefano Midollini; Annabella Orlandini; Patrick Rosa; Lorenzo Sorace; Inorganic Chemistry 44 (2005) 2060–2066; doi:10.1021/ic048602x

data_4300883
_publ_contact_author             'Orlandini, Annabella'
_publ_contact_author_email       annabella.bianchi@iccom.cnr.it
_publ_section_title
;

Structure and Magnetism of a New Hydrogen-Bonded Layered Cobalt(II)

Network, Constructed by the Unprecedented Carboxylate-Phosphinate Ligand

[O2(C6H5)PCH2CO2]2-

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2060
_journal_page_last               2066
_journal_paper_doi               10.1021/ic048602x
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H18 Co2 O10 P2, H2 O'
_chemical_formula_structural     'C16 H20 CO2 O11 P2'
_chemical_formula_sum            'C16 H20 Co2 O11 P2'
_chemical_formula_weight         568.12
_chemical_name_systematic
;

 bis (cobalt(II) phenyl(carboxymethyl)phosphinate aqua), aqua

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-06-30T09:14:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 89.94(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.185(9)
_cell_length_b                   9.2020(10)
_cell_length_c                   9.706(4)
_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                     2070.8(12)
_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 1
_diffrn_measured_fraction_theta_max 1
_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     0.0458
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2120
_diffrn_reflns_theta_full        49.98
_diffrn_reflns_theta_max         49.98
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    14.556
_exptl_absorpt_correction_T_max  1.0679
_exptl_absorpt_correction_T_min  0.4266
_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            'dark pink'
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.106
_refine_ls_shift/su_mean         0.02
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0106P)^2^+20.4731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                1835
_reflns_number_total             2120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048602xsi20041007_034557.cif
_cod_data_source_block           Copcc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300883
_exptl_absorpt_factor_mur        0.381
_exptl_absorpt_correction_t_ave  0.6689