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_4075258
_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            'C19 H37 Cu O2 Si2'
_chemical_formula_weight         417.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 117.044(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7663(15)
_cell_length_b                   20.368(2)
_cell_length_c                   11.1494(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2379.9(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      173(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1844
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10985
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      hemisphere
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ireg
_exptl_crystal_F_000             896
_exptl_crystal_size_max          .03
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1865
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+7.1846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                2505
_reflns_number_total             5451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060162psi20060220_024238.cif
_cod_data_source_block           02388
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2379.8(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075258