Synthesis, X-ray Powder Structure, and Photophysical Properties of Three New Ce(III) Sulfate- Diaminotetraphosphonate-Based Coordination Polymers
Costantino, Ferdinando; Ienco, Andrea; Gentili, Pier Luigi; Presciutti, Federica; Crystal Growth & Design 10 (2010) 4831–; doi:10.1021/cg100720v

data_4501930
_publ_section_title
;
 Synthesis, X-ray Powder Structure, and Photophysical Properties of Three
 New Ce(III) Sulfate- Diaminotetraphosphonate-Based Coordination Polymers
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4831
_journal_paper_doi               10.1021/cg100720v
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C5 H18 Ce N O13 P2 S'
_chemical_formula_weight         534.18
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.061(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.2875(7)
_cell_length_b                   16.6414(15)
_cell_length_c                   13.7197(15)
_cell_volume                     1647.4(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00128
_exptl_absorpt_correction_T_min  1.00128
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.17627E-02
Correction is refined.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.97639
_pd_meas_2theta_range_min        3.0084
_pd_phase_name                   'from C:/dati/Ceciclo/Ce_Ciclo.cif'
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        99.97556
_pd_proc_2theta_range_min        3.00756
_pd_proc_info_datetime           2010-05-05T15:44:24
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    247.820     2:   -245.494     3:    129.128     4:   -52.8537    
      5:    31.7935     6:   -20.9273     7:    17.3697     8:   -4.86594    
      9:    4.65410    10:   -4.52028    11:    5.36352    12:   -2.41054    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.09400  h= 1.000  k= 1.000  l= 3.000
 Prefered orientation correction range: Min=   0.77616, Max=   1.14421
;
_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        0.0865
_pd_proc_ls_prof_wR_expected     0.0573
_pd_proc_ls_prof_wR_factor       0.1144
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.18
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_restraints     61
_refine_ls_R_Fsqd_factor         0.12547
_refine_ls_shift/su_max          0.21
_refine_ls_shift/su_mean         0.04
_cod_data_source_file            cg100720v_si_002.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (52
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (61 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1647.40(21)
_cod_original_formula_sum        'C5 Ce N O13 P2 S H18'
_cod_database_code               4501930
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000