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_7029913
_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            'C106 H92 Cl6 Co10 F2 N14 O28 P2'
_chemical_formula_weight         2911.88
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 111.6240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   51.143(4)
_cell_length_b                   20.7062(15)
_cell_length_c                   24.1717(18)
_cell_measurement_reflns_used    5665
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      1.34
_cell_volume                     23796(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1217
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            68059
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             11760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.765
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1790
_refine_ls_number_reflns         24274
_refine_ls_number_restraints     2410
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0834P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                14772
_reflns_number_total             24274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31612a.txt
_cod_data_source_block           8_repw162_revised
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7029913