Synthesis and characterisation of cobalt(II) phosphonate cage complexes utilizing carboxylates and pyridonates as co-ligands.
Langley, Stuart K.; Helliwell, Madeleine; Teat, Simon J.; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12807–12817; doi:10.1039/c2dt31612a

data_7029921
_publ_section_title
;
 Synthesis and characterisation of cobalt(II) phosphonate cage complexes
 utilizing carboxylates and pyridonates as co-ligands.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12807
_journal_page_last               12817
_journal_paper_doi               10.1039/c2dt31612a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C144 H134 Cl12 Co10 N12 O42 P2'
_chemical_formula_weight         3781.24
_chemical_name_systematic
;
?
;
_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_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.5050(10)
_cell_angle_beta                 99.9560(10)
_cell_angle_gamma                99.4250(10)
_cell_formula_units_Z            1
_cell_length_a                   14.5297(8)
_cell_length_b                   16.7375(9)
_cell_length_c                   17.0131(9)
_cell_measurement_reflns_used    7619
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.49
_cell_volume                     3924.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    x-seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  '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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22665
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1918
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         15551
_refine_ls_number_restraints     838
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+10.3428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                12568
_reflns_number_total             15551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31612a.txt
_cod_data_source_block           global5
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7029921