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_7050370
_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 N3 O21 P4 Sm1'
_chemical_formula_structural     'C18 H44 N3 O21 P4 SM1'
_chemical_formula_sum            'C18 H44 N3 O21 P4 Sm'
_chemical_formula_weight         912.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.6900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.630(2)
_cell_length_b                   21.727(4)
_cell_length_c                   17.275(3)
_cell_measurement_reflns_used    18080
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     3589.9(12)
_computing_molecular_graphics    'SNOOPI(Davies, 1983)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18874
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.896
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4117
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.364
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0000P)^2^+52.1800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                3973
_reflns_number_total             4117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b408536a.txt
_cod_data_source_block           SmTEMDP
_cod_original_cell_volume        3589.8(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H44 N3 O21 P4 Sm1'
_cod_database_code               7050370