A Guest-Induced Assembly of a Molecular Box from Methylcobaloxime and 1,4-Phenylenebisboronic Acid
Renata Dreos; Giorgio Nardin; Lucio Randaccio; Patrizia Siega; Giovanni Tauzher; Inorganic Chemistry 42 (2003) 612–617; doi:10.1021/ic025909s

data_4312960
_publ_section_title
;
 A Guest-Induced Assembly of a Molecular Box from Methylcobaloxime and
 1,4-Phenylenebisboronic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              612
_journal_page_last               617
_journal_paper_doi               10.1021/ic025909s
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'(C28 H50 B2 Co2 N10 O10), 0.5(C H4 O), 3.5(H2 O)'
_chemical_formula_sum            'C28.5 H59 B2 Co2 N10 O14'
_chemical_formula_weight         905.34
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.986(2)
_cell_length_b                   9.963(2)
_cell_length_c                   33.280(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4304.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.814
_diffrn_measured_fraction_theta_max 0.814
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            12345
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         6895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.473
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0937P)^2^+4.2973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                5622
_reflns_number_total             6895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025909s_2.cif
_cod_data_source_block           diet1-compound2
_cod_original_cell_volume        4304.9(5)
_cod_original_formula_sum        'C28.50 H59 B2 Co2 N10 O14'
_cod_database_code               4312960