Synthesis of Organic Photodimeric Cage Molecules Based on Cycloaddition via Metal-Ligand Directed Assembly
Jarrod F. Eubank; Victor Ch. Kravtsov; Mohamed Eddaoudi; Journal of the American Chemical Society 129 (2007) 5820–5821; doi:10.1021/ja070924n

data_4109394
_publ_section_title
;
 Synthesis of Organic Photodimeric Cage Molecules Based on Cycloaddition
 via Metal-Ligand Directed Assembly
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5820
_journal_page_last               5821
_journal_paper_doi               10.1021/ja070924n
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C12 H10 Co N2 O5'
_chemical_formula_weight         321.15
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.465(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8654(14)
_cell_length_b                   9.8741(12)
_cell_length_c                   11.9102(14)
_cell_measurement_temperature    100(2)
_cell_volume                     1277.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6606
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2258
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0799P)^2^+2.4197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                1865
_reflns_number_total             2258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja070924nsi20070208_031552.cif
_cod_data_source_block           compound1
_cod_database_code               4109394