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_4501928
_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 H21 Ce N O15 P2 S'
_chemical_formula_weight         557.16
_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'
_audit_creation_date             2009-11-17T17:11
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-11-17T17:11  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.779(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.1508(3)
_cell_length_b                   13.4960(8)
_cell_length_c                   16.633(1)
_cell_volume                     1565.44(15)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.99698
_exptl_absorpt_correction_T_min  0.99698
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.11568E-02
Correction is not refined.
;
_pd_block_id                     2009-11-17T17:11|CEP4C4_4|fr|xpert_PRO
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.98441
_pd_meas_2theta_range_min        3.0164
_pd_phase_name                   'from C:/dati/CeP4C4/cep4c4.cel'
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        99.98779
_pd_proc_2theta_range_min        3.01978
_pd_proc_info_datetime           2009-11-17T17:11:38
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    937.774     2:   -994.883     3:    534.185     4:   -269.953    
      5:    170.381     6:   -131.107     7:    103.648     8:   -58.1418    
      9:    32.3615    10:   -3.61033    11:   -8.27408    12:    17.3908    
     13:   -5.52164    14:   -6.86835    15:    4.65062    16:    5.00775    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.91602  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.87712, Max=   1.29982
;
_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        0.0481
_pd_proc_ls_prof_wR_expected     0.0326
_pd_proc_ls_prof_wR_factor       0.0633
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.19
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_restraints     54
_refine_ls_R_Fsqd_factor         0.13006
_refine_ls_shift/su_max          2.31
_refine_ls_shift/su_mean         0.41
_reflns_d_resolution_high        1.006
_reflns_d_resolution_low         10.375
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_total             3212
_cod_data_source_file            cg100720v_si_002.cif
_cod_data_source_block           compound1
_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 (49
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 (58 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1565.4(1)
_cod_original_formula_sum        'C4 Ce N O15 P2 S H21'
_cod_database_code               4501928