Cu24O24Si8R8: Organic Soluble 56-Membered Copper(I) Siloxane Cage and Its Use in Homogeneous Catalysis
Gengwen Tan; Ying Yang; Chenhui Chu; Hongping Zhu; Herbert W. Roesky; Journal of the American Chemical Society 132 (2010) 12231–12233; doi:10.1021/ja1056104

data_4103024
_publ_section_title
;
 Cu24O24Si8R8: Organic Soluble 56-Membered Copper(I) Siloxane Cage and Its
 Use in Homogeneous Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12231
_journal_page_last               12233
_journal_paper_doi               10.1021/ja1056104
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C139.2 H252.8 Cu24 N8 O24 Si16'
_chemical_formula_weight         4397.09
_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                103.979(3)
_cell_angle_beta                 104.433(3)
_cell_angle_gamma                111.394(3)
_cell_formula_units_Z            1
_cell_length_a                   15.8965(5)
_cell_length_b                   18.4656(7)
_cell_length_c                   19.6998(7)
_cell_measurement_reflns_used    9543
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.5254
_cell_measurement_theta_min      2.1718
_cell_volume                     4846.8(4)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.1656
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41983
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.723
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_correction_T_min  0.4243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sticky
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.081
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.096
_refine_ls_goodness_of_fit_ref   0.727
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         19010
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.733
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                10099
_reflns_number_total             19010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1056104_si_002.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_original_cell_volume        4846.8(3)
_cod_original_formula_sum        'C139.20 H252.80 Cu24 N8 O24 Si16'
_cod_database_code               4103024