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_4109397
_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            'C7 H12 Cu O11'
_chemical_formula_weight         335.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.493(6)
_cell_angle_beta                 81.809(6)
_cell_angle_gamma                68.261(6)
_cell_formula_units_Z            2
_cell_length_a                   7.729(3)
_cell_length_b                   8.805(3)
_cell_length_c                   9.393(3)
_cell_measurement_temperature    100(2)
_cell_volume                     526.3(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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.1225
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2947
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2094
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(1.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0820P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                1351
_reflns_number_total             2094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja070924nsi20070208_031635.cif
_cod_data_source_block           me201n_v1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4109397