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_4069701
_publ_section_title
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 Synthesis and Structure of [Li2C(PPh2&#x2550;NSiMe3)(PPh2&#x2550;S)]: A
 Geminal Dianionic Ligand
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_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         'C60 H66 Li4 N2 O P4 S2 Si2, C3 H7'
_chemical_formula_sum            'C63 H73 Li4 N2 O P4 S2 Si2'
_chemical_formula_weight         1146.17
_chemical_name_systematic
;

 ?

;
_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                 114.819(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.092(2)
_cell_length_b                   12.5386(5)
_cell_length_c                   27.4618(14)
_cell_measurement_reflns_used    2582
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.17
_cell_measurement_theta_min      2.21
_cell_volume                     12842.5(11)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1220
_diffrn_reflns_av_sigmaI/netI    0.1287
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43672
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         11367
_refine_ls_number_restraints     474
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1329P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2477
_reflns_number_gt                5873
_reflns_number_total             11367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900364j_si_001.cif
_cod_data_source_block           scw9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_database_code               4069701