Tris(triorganosilyl)methyl derivatives of potassium and lithium bearing dimethylamino or methoxy substituents at silicon. Crystal structures of KC(SiMe3)2(SiMe2NMe2), KC(SiMe2NMe2)3 and [LiC(SiMe3)(SiMe2OMe)2]2
Al-Juaid, Salih S.; Eaborn, Colin; El-Hamruni, Salima; Farook, Adam; Hitchcock, Peter B.; Hopman, Martijn; Smith, J. David; Clegg, William; Izod, Keith; O’Shaughnessy, Paul; Journal of the Chemical Society, Dalton Transactions  (1999) 3267–; doi:10.1039/a904043i

data_7027563
_publ_section_title
;
 Tris(triorganosilyl)methyl derivatives of potassium and lithium bearing
 dimethylamino or methoxy substituents at silicon. Crystal structures of
 KC(SiMe3)2(SiMe2NMe2), KC(SiMe2NMe2)3 and [LiC(SiMe3)(SiMe2OMe)2]2
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3267
_journal_paper_doi               10.1039/a904043i
_journal_year                    1999
_chemical_formula_sum            'C11 H30 K N Si3'
_chemical_formula_weight         299.73
_chemical_name_systematic
;
 ?
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.586(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4021(9)
_cell_length_b                   14.6824(14)
_cell_length_c                   12.7646(12)
_cell_measurement_reflns_used    11716
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.11
_cell_volume                     1760.3(3)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13832
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.8206
_exptl_absorpt_correction_T_min  0.9011
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_obs          0.0262
_refine_ls_shift/esd_max         0.033
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.6798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0751
_refine_ls_wR_factor_obs         0.0728
_reflns_number_observed          3740
_reflns_number_total             4042
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904043Isup1.cif
_cod_data_source_block           ki5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.6798P] 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^)+(0.0378P)^2^+0.6798P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      p2(1)/c
_cod_database_code               7027563