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_4501929
_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            'C4 H15 Ce N O12 P2 S'
_chemical_formula_weight         503.17
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.280(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.3187(4)
_cell_length_b                   17.4956(6)
_cell_length_c                   7.3162(2)
_cell_volume                     1444.77(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        119.9894
_pd_meas_2theta_range_min        3.9984
_pd_phase_name                   'from C:/dati/CeP4C4/cep4c4_f2.cel'
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        119.98949
_pd_proc_2theta_range_min        3.99849
_pd_proc_info_datetime           2009-11-16T11:12:41
_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:    944.682     2:   -877.112     3:    548.672     4:   -268.596    
      5:    170.580     6:   -115.620     7:    86.4476     8:   -58.8834    
      9:    35.3642    10:   -26.4829    11:    17.7995    12:    1.14839    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.98274  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.97421, Max=   1.05364
;
_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        0.0609
_pd_proc_ls_prof_wR_expected     0.0295
_pd_proc_ls_prof_wR_factor       0.0801
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.89
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_restraints     48
_refine_ls_R_Fsqd_factor         0.13578
_refine_ls_shift/su_max          0.22
_refine_ls_shift/su_mean         0.05
_reflns_d_resolution_high        0.890
_reflns_d_resolution_low         9.485
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_total             4274
_cod_data_source_file            cg100720v_si_002.cif
_cod_data_source_block           compound2
_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 (51
time).

'_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 (52 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C4 Ce N O12 P2 S H15'
_cod_database_code               4501929