Serendipitous Assemblies of Two Large Phosphonate Cages: A Co15 Distorted Molecular Cube and a Co12 Butterfly Type Core Structure
Javeed Ahmad Sheikh; Soumyabrata Goswami; Amit Adhikary; Sanjit Konar; Inorganic Chemistry 52 (2013) 4127–4129; doi:10.1021/ic3025183

data_4334458
_publ_section_title
;
 Serendipitous Assemblies of Two Large Phosphonate Cages: A Co15 Distorted
 Molecular Cube and a Co12 Butterfly Type Core Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4127
_journal_page_last               4129
_journal_paper_doi               10.1021/ic3025183
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C104 H143 Cl2 Co12 N7 O58 P4'
_chemical_formula_sum            'C104 H143 Cl2 Co12 N7 O58 P4'
_chemical_formula_weight         3321.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.929(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7101(17)
_cell_length_b                   32.185(3)
_cell_length_c                   29.640(3)
_cell_measurement_temperature    140(2)
_cell_volume                     15472(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            109218
_diffrn_reflns_theta_full        23.40
_diffrn_reflns_theta_max         23.40
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    1.406
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       Block
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.143
_refine_diff_density_min         -2.642
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1678
_refine_ls_number_reflns         22419
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.121
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1183P)^2^+143.9431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2589
_reflns_number_gt                15588
_reflns_number_total             22419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3025183_si_003.cif
_cod_data_source_block           Complex2
_cod_database_code               4334458