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_4312959
_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
'(C19 H27 B2 Co N5 O6), 0.5(C H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C19.5 H30 B2 Co N5 O7'
_chemical_formula_weight         527.03
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.665(5)
_cell_length_b                   15.695(3)
_cell_length_c                   18.077(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5012(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4877
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.558
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1186P)^2^+1.7057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                3880
_reflns_number_total             4877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025909s_1.cif
_cod_data_source_block           medib2
_cod_original_cell_volume        5011.9(6)
_cod_original_formula_sum        'C19.50 H30 B2 Co N5 O7'
_cod_database_code               4312959