Complexes of (EtO)2P(O)CH2P(O)(OEt)2 with lanthanide nitrates
Lees, Anthony M. J.; Kresinski, Roman A.; Platt, Andrew W. G.; New Journal of Chemistry 28 (2004) 1457–; doi:10.1039/b408536a

data_7050371
_publ_section_title
;
 Complexes of (EtO)2P(O)CH2P(O)(OEt)2 with lanthanide nitrates
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1457
_journal_paper_doi               10.1039/b408536a
_journal_volume                  28
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H44 La1 N3 O21 P4'
_chemical_formula_structural     'C18 H44 N3 O21 P4 LA'
_chemical_formula_sum            'C18 H44 La N3 O21 P4'
_chemical_formula_weight         901.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_beta                 91.716(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8205(11)
_cell_length_b                   20.0885(6)
_cell_length_c                   20.6300(14)
_cell_measurement_reflns_used    15157
_cell_measurement_temperature    0
_cell_measurement_wavelength     0.71069
_cell_volume                     3653.8(5)
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15032
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.425
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_refine_diff_density_max         1.956
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                4541
_reflns_number_total             5518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b408536a.txt
_cod_data_source_block           LaTEMDP
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H44 La1 N3 O21 P4'
_cod_database_code               7050371