A Molecular Box Derived from Cobaloxime Units Held Together by 4-Pyridinylboronic Acid Residues
Renata Dreos; Giorgio Nardin; Lucio Randaccio; Patrizia Siega; Giovanni Tauzher; Višnja Vrdoljak; Inorganic Chemistry 40 (2001) 5536–5540; doi:10.1021/ic0102034

data_4320374
_publ_section_title
;
 A Molecular Box Derived from Cobaloxime Units Held Together by
 4-Pyridinylboronic Acid Residues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5536
_journal_page_last               5540
_journal_paper_doi               10.1021/ic0102034
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C15.83 H28.17 B Co N5 O8'
_chemical_formula_weight         486.33
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 115.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.337(9)
_cell_length_b                   10.232(5)
_cell_length_c                   16.405(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2178(2)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.3076
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4256
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.840
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             1017
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.608
_refine_ls_goodness_of_fit_obs   0.786
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.608
_refine_ls_restrained_S_obs      0.786
_refine_ls_R_factor_all          0.2854
_refine_ls_R_factor_obs          0.0961
_refine_ls_shift/esd_max         0.179
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1827P)^2^+82.0008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3678
_refine_ls_wR_factor_obs         0.2414
_reflns_number_observed          1176
_reflns_number_total             4460
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0102034.cif
_cod_data_source_block           me4py
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1827P)^2^+82.0008P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1827P)^2^+82.0008P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2177.5(21)
_cod_database_code               4320374