Isolated Monomeric and Dimeric Mixed Diorganocuprates Based on the Size-Controllable Bulky "Rind" Ligands
Mikinao Ito; Daisuke Hashizume; Takeo Fukunaga; Tsukasa Matsuo; Kohei Tamao; Journal of the American Chemical Society 131 (2009) 18024–18025; doi:10.1021/ja9071964

data_4105473
_publ_section_title
;
 Isolated Monomeric and Dimeric Mixed Diorganocuprates Based on the
 Size-Controllable Bulky "Rind" Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18024
_journal_page_last               18025
_journal_paper_doi               10.1021/ja9071964
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C52 H61 Br Cu Li O3'
_chemical_formula_sum            'C52 H61 Br Cu Li O3'
_chemical_formula_weight         884.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 104.088(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.464(2)
_cell_length_b                   28.373(5)
_cell_length_c                   15.696(3)
_cell_measurement_reflns_used    10211
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     4519.9(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36885
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         10314
_refine_ls_number_restraints     403
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1041P)^2^+5.0505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                7403
_reflns_number_total             10314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja9071964_si_002_7.cif
_cod_data_source_block           MPhindCuLiBr
_cod_original_cell_volume        4520.2(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4105473