Synthesis and molecular structure of the unsymmetrically substituted magnesium alkyl Mg(Bun){CH[SPh][SiPh2(CH2NC5H10)]}
Strohmann, Carsten; Abele, Bors C.; Schildbach, Daniel; Strohfeldt, Katja; Chemical Communications  (2000) 865–; doi:10.1039/b000494o

data_7110860
_publ_section_title
;
 Synthesis and molecular structure of the unsymmetrically substituted
 magnesium alkyl Mg(Bun){CH[SPh][SiPh2(CH2NC5H10)]}
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              865
_journal_paper_doi               10.1039/b000494o
_journal_year                    2000
_chemical_formula_sum            'C29 H37 Mg N S Si'
_chemical_formula_weight         484.06
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                89.84(2)
_cell_angle_beta                 81.13(2)
_cell_angle_gamma                68.37(2)
_cell_formula_units_Z            4
_cell_length_a                   12.053(3)
_cell_length_b                   13.678(3)
_cell_length_c                   18.810(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2843.3(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       'image plate'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22940
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.195
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    'riding model (H1 and H30 free)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         1.535
_refine_ls_shift/esd_mean        0.060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+0.5265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1519
_refine_ls_wR_factor_obs         0.1357
_reflns_number_observed          6024
_reflns_number_total             8437
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000494osup1.cif
_cod_data_source_block           1
_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 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+0.5265P] 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^)+(0.0889P)^2^+0.5265P] 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        2843.5(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110860