Hydrothermal synthesis and crystal structure of two Co phosphonates containing trifunctional phosphonate anions: Co3(O3PCH2NH2CH2PO3)2 and Co3(O3PCH2-NC4H7-CO2)2·5H2O
Turner, Adele; Jaffrès, Paul-Alain; MacLean, Elizabeth J.; Villemin, Didier; McKee, Vickie; Hix, Gary B.; Dalton Transactions  (2003) 1314–; doi:10.1039/b212266a

data_7012591
_publ_section_title
;
 Hydrothermal synthesis and crystal structure of two Co phosphonates
 containing trifunctional phosphonate anions: Co3(O3PCH2NH2CH2PO3)2 and
 Co3(O3PCH2-NC4H7-CO2)2&#x00B7;5H2O
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1314
_journal_paper_doi               10.1039/b212266a
_journal_year                    2003
_chemical_formula_sum            'C12 H28 Co3 N2 O15 P2'
_chemical_formula_weight         679.02
_chemical_melting_point          decomposes
_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
_cell_angle_alpha                90.238(5)
_cell_angle_beta                 106.810(5)
_cell_angle_gamma                111.346(4)
_cell_formula_units_Z            2
_cell_length_a                   9.985(2)
_cell_length_b                   10.378(3)
_cell_length_c                   11.942(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1095.0(5)
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      0(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0759
_diffrn_reflns_av_sigmaI/netI    0.1207
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8099
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.472
_exptl_absorpt_correction_T_max  0.7902
_exptl_absorpt_correction_T_min  0.7902
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                2475
_reflns_number_total             3736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212266a.txt
_cod_data_source_block           ejm48
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012591