Formation of Hexacoordinate Complexes of PhCCSiF3 with 2,2'-Bipyridine and with 1,10-Phenanthroline through Intermolecular Silicon...Nitrogen Interactions
Moshe Nakash; Michael Goldvaser; Israel Goldberg; Inorganic Chemistry 43 (2004) 5792–5794; doi:10.1021/ic049125l

data_4311567
_publ_section_title
;
 Formation of Hexacoordinate Complexes of PhCCSiF3 with 2,2'-Bipyridine
 and with 1,10-Phenanthroline through Intermolecular Silicon...Nitrogen
 Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5792
_journal_page_last               5794
_journal_paper_doi               10.1021/ic049125l
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         '(C20 H13 F3 N2 Si), (C H2 Cl2)'
_chemical_formula_sum            'C21 H15 Cl2 F3 N2 Si'
_chemical_formula_weight         451.34
_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                97.3900(17)
_cell_angle_beta                 90.3960(14)
_cell_angle_gamma                91.5890(18)
_cell_formula_units_Z            4
_cell_length_a                   8.8300(3)
_cell_length_b                   11.3530(4)
_cell_length_c                   19.7990(8)
_cell_measurement_reflns_used    6047
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      1.81
_cell_volume                     1967.44(13)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & 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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16403
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0390P)^2^+3.2135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                6047
_reflns_number_total             8605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049125lsi20040705_083426_2.cif
_cod_data_source_block           1-phen-A+1-phen-B
_cod_original_cell_volume        1967.44(12)
_cod_database_code               4311567