Crystal Structure of a Cerium(IV) Bis(phosphate) Derivative
Miguel A. Salvadó; Pilar Pertierra; Camino Trobajo; José R. García; Journal of the American Chemical Society 129 (2007) 10970–10971; doi:10.1021/ja0710297

data_4109876
_publ_contact_author_address
; Dpto. Quimica Fisica y Analitica,
  Universidad de Oviedo, 33006-Oviedo (Spain)
;
_publ_contact_author_email       mass@uniovi.es
_publ_contact_author_fax         +34(9)85103125
_publ_contact_author_name        'Miguel A. Salvado'
_publ_contact_author_phone       +34(9)85104229
_publ_section_title
;
 Crystal Structure of a Cerium(IV) Bis(phosphate) Derivative
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10970
_journal_page_last               10971
_journal_paper_doi               10.1021/ja0710297
_journal_volume                  129
_journal_year                    2007
_chemical_formula_structural     '(N H4)2 Ce (P O4)2 (H2 O)'
_chemical_formula_sum            'Ce N2 O8 P2'
_chemical_formula_weight         358.08
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.8940(9)
_cell_length_b                   6.8860(9)
_cell_length_c                   17.7229(16)
_cell_volume                     841.34(17)
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'powder diffractometer'
_diffrn_radiation_monochromator  'secondary graphite'
_diffrn_radiation_polarisn_ratio 0.9
_diffrn_radiation_probe          x-ray
_pd_char_colour                  yellow
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        109.98
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        5350
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        109.9902
_pd_proc_2theta_range_min        3.0102
_pd_proc_ls_background_function
;   GSAS Background function number 8 with 10 terms.
 Reciprocal interpolation
      1:    528.335     2:    532.505     3:    651.534     4:    364.773    
      5:    172.861     6:    128.798     7:    104.777     8:    54.6129    
      9:    39.6172    10:    28.6506    
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms  Pseudovoigt profile coefficients
 as parameterized in  P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
 Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.1353
_pd_proc_ls_prof_wR_expected     0.0784
_pd_proc_ls_prof_wR_factor       0.1764
_pd_proc_number_of_points        5350
_refine_ls_goodness_of_fit_all   2.26
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_restraints     10
_refine_ls_R_Fsqd_factor         0.15538
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.944
_reflns_d_resolution_low         6.425
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_total             646
_cod_data_source_file            ja0710297si20070604_122451.cif
_cod_data_source_block           CEP_publ
_cod_database_code               4109876