Synthesis and Structure of [Li2C(PPh2═NSiMe3)(PPh2═S)]: A Geminal Dianionic Ligand
Chen, Jun-Hui; Guo, Jiayi; Li, Yongxin; So, Cheuk-Wai; Organometallics 28 (2009) 4617–; doi:10.1021/om900364j

data_4069702
_publ_section_title
;
 Synthesis and Structure of [Li2C(PPh2&#x2550;NSiMe3)(PPh2&#x2550;S)]: A
 Geminal Dianionic Ligand
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4617
_journal_paper_doi               10.1021/om900364j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C36 H46 Li N O2 P2 S Si'
_chemical_formula_sum            'C36 H46 Li N O2 P2 S Si'
_chemical_formula_weight         653.77
_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-97
_cell_angle_alpha                80.610(2)
_cell_angle_beta                 73.134(2)
_cell_angle_gamma                82.871(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2337(4)
_cell_length_b                   13.6527(5)
_cell_length_c                   13.8046(5)
_cell_measurement_reflns_used    5575
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.48
_cell_volume                     1815.02(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37909
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.648
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         9595
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1225P)^2^+2.8592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.2597
_reflns_number_gt                6502
_reflns_number_total             9595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900364j_si_001.cif
_cod_data_source_block           scw15
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069702