σ-SiH Complexes of Copper: Experimental Evidence and Computational Analysis
Joost, Maximilian; Mallet-Ladeira, Sonia; Miqueu, Karinne; Amgoune, Abderrahmane; Bourissou, Didier; Organometallics 32 (2013) 898–; doi:10.1021/om301211c

data_4080034
_publ_section_title
;
 \s-SiH Complexes of Copper: Experimental Evidence and Computational
 Analysis
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              898
_journal_paper_doi               10.1021/om301211c
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C37 H32 Au P2 Si, Cl4 Ga, 0.45(C4 H10 O), 0.55(C H2 Cl2)'
_chemical_formula_sum            'C39.35 H37.6 Au Cl5.1 Ga O0.45 P2 Si'
_chemical_formula_weight         1055.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.7847(6)
_cell_length_b                   9.9052(2)
_cell_length_c                   16.9885(4)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.2
_cell_measurement_wavelength     0.71073
_cell_volume                     4338.91(17)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48551
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.2
_exptl_absorpt_coefficient_mu    4.442
_exptl_absorpt_correction_T_max  0.5752
_exptl_absorpt_correction_T_min  0.4703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9816
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                8069
_reflns_number_total             9816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301211c_si_002.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C39.35 H37.60 Au Cl5.10 Ga O0.45 P2 Si'
_cod_database_code               4080034