Synthesis and structural and magnetic characterization of a hexadecanuclear cobalt phosphonate compound.
Ma, Yun-Sheng; Song, You; Tang, Xiao-Yan; Yuan, Rong-Xin; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6262–6265; doi:10.1039/b923494b

data_7024970
_publ_section_title
;
 Synthesis and structural and magnetic characterization of a
 hexadecanuclear cobalt phosphonate compound.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6262
_journal_page_last               6265
_journal_paper_doi               10.1039/b923494b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C122 H98 Cl22 Co16 N22 O38 P2, 10(C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C132 H122 Cl42 Co16 N22 O40 P2'
_chemical_formula_weight         5150.24
_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                98.12(3)
_cell_angle_beta                 101.56(3)
_cell_angle_gamma                93.29(3)
_cell_formula_units_Z            1
_cell_length_a                   14.783(3)
_cell_length_b                   15.607(3)
_cell_length_c                   21.545(4)
_cell_measurement_temperature    291(2)
_cell_volume                     4802.3(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'Bruker SHELXTL/PC and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40839
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.718
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         16833
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+15.9340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                10943
_reflns_number_total             16833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923494b.txt
_cod_data_source_block           t
_cod_original_cell_volume        4802.4(17)
_cod_database_code               7024970