Trimethylsilylated Allyl Complexes of the Heavy Alkali Metals, M[1,3-(SiMe3)2C3H3](thf)n(M = K, Cs)
Quisenberry, Keith T.; Gren, Cameron K.; White, Rosemary E.; Hanusa, Timothy P.; Brennessel, William W.; Organometallics 26 (2007) 4354–; doi:10.1021/om700410a

data_4073510
_publ_section_title
;
 Trimethylsilylated Allyl Complexes of the Heavy Alkali Metals,
 M[1,3-(SiMe3)2C3H3](thf)n(M = K, Cs)
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4354
_journal_paper_doi               10.1021/om700410a
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C13 H29 Cs O Si2'
_chemical_formula_sum            'C13 H29 Cs O Si2'
_chemical_formula_weight         390.45
_chemical_name_common            04168
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.587(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4496(8)
_cell_length_b                   10.1112(13)
_cell_length_c                   30.041(4)
_cell_measurement_reflns_used    3188
_cell_measurement_temperature    173(2)
_cell_volume                     1959.0(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18362
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.867632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.318
_refine_diff_density_min         -2.483
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3461
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0000P)^2^+25.2871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                3053
_reflns_number_total             3461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700410a-file004.cif
_cod_data_source_block           04168
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4073510