Cationic Copper(I) Complexes as Efficient Precatalysts for the Hydrosilylation of Carbonyl Compounds
Díez-González, Silvia; Scott, Natalie M.; Nolan, Steven P.; Organometallics 25 (2006) 2355–; doi:10.1021/om0600487

data_4075099
_publ_section_title
;
 Cationic Copper(I) Complexes as Efficient Precatalysts for the
 Hydrosilylation of Carbonyl Compounds
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2355
_journal_paper_doi               10.1021/om0600487
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C55 H68 B Cl2 Cu F4 N4'
_chemical_formula_weight         1006.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.9890(9)
_cell_length_b                   25.9890(9)
_cell_length_c                   33.365(2)
_cell_measurement_reflns_used    27105
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.916
_cell_measurement_theta_min      2.217
_cell_volume                     22535.7(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1192
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44380
_diffrn_reflns_theta_full        17.49
_diffrn_reflns_theta_max         17.49
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.759534
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             8480
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.00000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     575
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.364
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+407.3178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                3070
_reflns_number_total             3519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0600487si20060117_125355.cif
_cod_data_source_block           nol275m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        22535.9(19)
_cod_original_sg_symbol_H-M      I4(1)cd
_cod_database_code               4075099