Copper(I) Complexes with Bis(trimethylsilyl)acetylene: Role of Ancillary Ligands in Determining π Back-Bonding Interactions
Thompson, Jeffery S.; Bradley, Alexander Z.; Park, Kyung-Ho; Dobbs, Kerwin D.; Marshall, Will; Organometallics 25 (2006) 2712–; doi:10.1021/om060162p

data_4075259
_publ_section_title
;
 Copper(I) Complexes with Bis(trimethylsilyl)acetylene:&#x00A0; Role of
 Ancillary Ligands in Determining \p Back-Bonding Interactions
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2712
_journal_paper_doi               10.1021/om060162p
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C21 H43 Cu N2 Si2'
_chemical_formula_weight         443.29
_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                96.20(3)
_cell_angle_beta                 103.00(3)
_cell_angle_gamma                89.58(3)
_cell_formula_units_Z            2
_cell_length_a                   11.502(2)
_cell_length_b                   17.021(3)
_cell_length_c                   6.9570(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1319.1(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7087
_diffrn_reflns_theta_full        24.10
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0236(19)
_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   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                3108
_reflns_number_total             3717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060162psi20060220_024258.cif
_cod_data_source_block           02398
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1319.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075259