The pentadecadentate phosphazenate [{2-(MeO)C6H4N}6P3N3]6–: chelation of twelve lithium ions by a single ligand
Rivals, Frederic; Steiner, Alexander; Chemical Communications  (2001) 1426–; doi:10.1039/b104124j

data_7111179
_publ_section_title
;
 The pentadecadentate phosphazenate [{2-(MeO)C6H4N}6P3N3]6--: chelation of
 twelve lithium ions by a single ligand
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1426
_journal_paper_doi               10.1039/b104124j
_journal_year                    2001
_chemical_formula_sum            'C44 H52 N9 O6.5 P3'
_chemical_formula_weight         903.96
_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                77.406(17)
_cell_angle_beta                 79.846(16)
_cell_angle_gamma                67.346(16)
_cell_formula_units_Z            2
_cell_length_a                   11.5695(15)
_cell_length_b                   12.0592(18)
_cell_length_c                   18.076(3)
_cell_measurement_temperature    200(2)
_cell_volume                     2259.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14446
_diffrn_reflns_theta_full        24.18
_diffrn_reflns_theta_max         24.18
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.148
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6717
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                4027
_reflns_number_total             6717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104124jsup1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2259.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44 H52 N9 O6.50 P3'
_cod_database_code               7111179