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_7114424
_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         'C24 H40 Li1 N4 P1'
_chemical_formula_sum            'C25 H40 Li N4 P'
_chemical_formula_weight         434.52
_chemical_name_common            '[Li(tmeda){Ph2PC(NiPr)2}]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-03-16T16:05:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.125(1)
_cell_angle_beta                 75.908(1)
_cell_angle_gamma                122.665(3)
_cell_formula_units_Z            4
_cell_length_a                   9.5099(2)
_cell_length_b                   11.9348(2)
_cell_length_c                   28.6122(6)
_cell_measurement_reflns_used    27799
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      4
_cell_measurement_wavelength     0.71073
_cell_volume                     2651.37(13)
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_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_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22110
_diffrn_reflns_theta_full        23.06
_diffrn_reflns_theta_max         23.06
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0764P)^2^+2.2163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.141
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                5713
_reflns_number_total             7271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209026k.txt
_cod_data_source_block           mar402
_cod_original_cell_volume        2651.37(9)
_cod_database_code               7114424