Synthesis and Characterization of Tris(trialkylphosphine)copper(I)trimethylsilylchalcogenolates
Tran, Diem T. T.; Corrigan, John F.; Organometallics 19 (2000) 5202–; doi:10.1021/om000624d

data_4077617
_publ_section_title
;
 Synthesis and Characterization of
 Tris(trialkylphosphine)copper(I)trimethylsilylchalcogenolates
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5202
_journal_paper_doi               10.1021/om000624d
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C30 H72 Cu P3 S Si'
_chemical_formula_weight         649.48
_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                92.8890(11)
_cell_angle_beta                 97.3160(11)
_cell_angle_gamma                105.1140(7)
_cell_formula_units_Z            2
_cell_length_a                   10.9010(2)
_cell_length_b                   11.1233(2)
_cell_length_c                   17.3734(2)
_cell_measurement_temperature    200(2)
_cell_volume                     2009.48(6)
_computing_cell_refinement       DenzoSMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DenzoSMN
_computing_molecular_graphics    'XP Version 5.10'
_computing_structure_refinement  'SHELXTL Version 5.10'
_computing_structure_solution    'SHELXTL Version 5.10'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Phi frames plus omega to complete'
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11440
_diffrn_reflns_theta_full        20.79
_diffrn_reflns_theta_max         20.79
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             712
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+2.5725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3630
_reflns_number_total             4058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000624d.cif
_cod_data_source_block           compound_1b
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077617