Bis(μ~2~-diphenylphosphinamide-κ^2^<i>O</i>:<i>O</i>)bis[bis(diphenylphosphinamide-κ<i>O</i>)lithium] dichloride acetonitrile disolvate
Li, Ai-Hong; Han, Jun-Ping; Li, Jing; Acta Crystallographica Section E 70 (2014) m224–; doi:10.1107/S1600536814011076

data_2239582
_publ_section_title
;
 Bis(\m~2~-diphenylphosphinamide-\k^2^<i>O</i>:<i>O</i>)bis[bis(diphenylphosphinamide-\k<i>O</i>)lithium]
 dichloride acetonitrile disolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m224
_journal_paper_doi               10.1107/S1600536814011076
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Li2 (C12 H12 N O P)6] Cl2, 2C2 H3 N'
_chemical_formula_moiety         '6(C12 H12 N O P), 2Li, 2Cl,2(C2 H3 N)'
_chemical_formula_sum            'C76 H78 Cl2 Li2 N8 O6 P6'
_chemical_formula_weight         1470.06
_chemical_name_systematic
;Bis(\m~2~-diphenylphosphinamide-\k^2^<i>O</i>:<i>O</i>)bis[bis(diphenylphosphinamide-\k<i>O</i>)lithium]
dichloride acetonitrile disolvate
;
_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                82.5590(10)
_cell_angle_beta                 76.5150(10)
_cell_angle_gamma                89.8970(10)
_cell_formula_units_Z            1
_cell_length_a                   11.5625(7)
_cell_length_b                   12.5552(8)
_cell_length_c                   13.7686(9)
_cell_measurement_reflns_used    5610
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.265
_cell_measurement_theta_min      2.388
_cell_volume                     1926.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13486
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.53
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_correction_T_min  0.9249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.5389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                5174
_reflns_number_total             6790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv5450sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2239582
_cod_database_fobs_code          2239582