(2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')[bis(diphenylthiophosphinoyl)methyl]lithium(I) benzene monosolvate
Ren, Wenshan; Chantrapromma, Suchada; Fun, Hoong-Kun; Acta Crystallographica Section E 69 (2013) m160–m161; doi:10.1107/S160053681300456X

data_2237553
_publ_section_title
;
 (2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')[bis(diphenylthiophosphinoyl)methyl]lithium(I)
 benzene monosolvate
;
_journal_coeditor_code           RZ5044
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m160
_journal_page_last               m161
_journal_paper_doi               10.1107/S160053681300456X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Li (C25 H21 P2 S2) (C10 H8 N2)], C6 H6'
_chemical_formula_moiety         'C35 H29 Li N2 P2 S2, C6 H6'
_chemical_formula_sum            'C41 H35 Li N2 P2 S2'
_chemical_formula_weight         688.73
_chemical_name_systematic
;(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')[bis(diphenylthiophosphinoyl)methyl]lithium(I) benzene
monosolvate
;
_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                90.746(2)
_cell_angle_beta                 101.9020(10)
_cell_angle_gamma                109.257(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7654(11)
_cell_length_b                   13.1295(12)
_cell_length_c                   13.5498(11)
_cell_measurement_reflns_used    7517
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.16
_cell_volume                     1762.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL, PLATON (Spek, 2009),
<i>Mercury</i> (Macrae <i>et al.</i>, 2006) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10290
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_correction_T_min  0.8888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.9744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                5856
_reflns_number_total             7517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5044.cif
_cod_data_source_block           I
_cod_database_code               2237553
_cod_database_fobs_code          2237553