Phosphide Oxides RE2AuP2O (RE= La, Ce, Pr, Nd): Synthesis, Structure, Chemical Bonding, Magnetism, and 31P and 139La Solid State NMR
Timo Bartsch; Thomas Wiegand; Jinjun Ren; Hellmut Eckert; Dirk Johrendt; Oliver Niehaus; Matthias Eul; Rainer Pöttgen; Inorganic Chemistry 52 (2013) 2094–2102; doi:10.1021/ic302475u

data_4333897
_publ_section_title
;
 Phosphide Oxides RE2AuP2O (RE= La, Ce, Pr, Nd): Synthesis, Structure,
 Chemical Bonding, Magnetism, and 31P and 139La Solid State NMR
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2094
_journal_page_last               2102
_journal_paper_doi               10.1021/ic302475u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Au Nd2 O P2'
_chemical_formula_weight         563.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0187(5)
_cell_length_b                   4.2085(5)
_cell_length_c                   9.903(3)
_cell_measurement_temperature    293(2)
_cell_volume                     471.54(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.71359
_diffrn_reflns_av_R_equivalents  0.1898
_diffrn_reflns_av_sigmaI/netI    0.1364
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20347
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    53.233
_exptl_crystal_density_diffrn    7.936
_exptl_crystal_F_000             948
_refine_diff_density_max         3.414
_refine_diff_density_min         -3.900
_refine_diff_density_rms         0.853
_refine_ls_extinction_coef       0.00061(11)
_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   0.739
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.739
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0425P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                601
_reflns_number_total             1143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302475u_si_001_3.cif
_cod_data_source_block           nd2aup2o
_cod_original_cell_volume        471.53(15)
_cod_database_code               4333897