Steric effects on the mode of aggregation and reactivity of clusters formed from the lithiation of trisamidothiophosphates
Chivers, Tristram; Krahn, Mark; Parvez, Masood; Schatte, Gabriele; Chemical Communications  (2001) 1922–; doi:10.1039/b105360b

data_7115010
_publ_section_title
;
 Steric effects on the mode of aggregation and reactivity of clusters
 formed from the lithiation of trisamidothiophosphates
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1922
_journal_paper_doi               10.1039/b105360b
_journal_year                    2001
_chemical_formula_moiety         'C26 H62 Li2 N6 O2 P2 S2'
_chemical_formula_sum            'C26 H62 Li2 N6 O2 P2 S2'
_chemical_formula_weight         630.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.463(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0007(16)
_cell_length_b                   17.324(3)
_cell_length_c                   10.8355(16)
_cell_measurement_reflns_used    3406
_cell_measurement_temperature    193(2)
_cell_volume                     1879.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  WinGX-1.63
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8355
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        'no deacy'
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9179
_exptl_absorpt_correction_T_min  0.8390
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;SADABS, V 2.01, Software for Area-Detector Absorption
Corrections; Bruker AXS Inc., Madison, WI, 2000.
;
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0759P)^2^+1.0939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                3030
_reflns_number_total             3837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105360b.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7115010