α,α-Bis(trimethylsilyl)-Substituted Benzyl Complexes of Potassium and Calcium
Feil, Florian; Harder, Sjoerd; Organometallics 19 (2000) 5010–; doi:10.1021/om0006209

data_4077612
_publ_section_title
;
 \a,\a-Bis(trimethylsilyl)-Substituted Benzyl Complexes of Potassium and
 Calcium
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5010
_journal_paper_doi               10.1021/om0006209
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C17 H31 Ca0.5 O Si2'
_chemical_formula_weight         327.64
_chemical_name_systematic        di(bis(TMS)benzyl)calcium.THF2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic?
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 122.375(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.974(5)
_cell_length_b                   9.9000(10)
_cell_length_c                   22.472(5)
_cell_measurement_temperature    183(2)
_cell_volume                     3753.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.471
_diffrn_measured_fraction_theta_max 0.471
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4401
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.322
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+1.9436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2963
_reflns_number_total             4095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0006209.cif
_cod_data_source_block
;k232_
 ?
;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+1.9436P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+1.9436P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3753.0(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C17 H31 Ca0.50 O Si2'
_cod_database_code               4077612