Variable coordination chemistry of the phospha(iii)guanidinate anion; application as a metal-functionalised phosphine ligandElectronic supplementary information (ESI) available: simulated and observed NMR spectra. See http://www.rsc.org/suppdata/cc/b2/b209026k/
Coles, Martyn P.; Hitchcock, Peter B.; Chemical Communications  (2002) 2794–; doi:10.1039/b209026k

data_7114423
_publ_section_title
;
 Variable coordination chemistry of the phospha(iii)guanidinate anion;
 application as a metal-functionalised phosphine ligandElectronic
 supplementary information (ESI) available: simulated and observed NMR
 spectra. See http://www.rsc.org/suppdata/cc/b2/b209026k/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2794
_journal_paper_doi               10.1039/b209026k
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C46 H64 Li2 N4 O2 P2'
_chemical_formula_sum            'C46 H64 Li2 N4 O2 P2'
_chemical_formula_weight         780.83
_chemical_name_common            '[{Li(thf)(Ph2PC(NiPr)2)}2]'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-07-24T16:29:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.531(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9739(7)
_cell_length_b                   19.6236(13)
_cell_length_c                   11.6860(8)
_cell_measurement_reflns_used    13436
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     2280.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8491
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.948
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.28
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+1.2719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                3047
_reflns_number_total             3937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209026k.txt
_cod_data_source_block           jul2201
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7114423