Divalent Metal Vinylphosphonate Layered Materials: Compositional Variability, Structural Peculiarities, Dehydration Behavior, and Photoluminescent Properties
Rosario M. P. Colodrero; Aurelio Cabeza; Pascual Olivera-Pastor; Duane Choquesillo-Lazarte; Juan M. Garcia-Ruiz; Adele Turner; Gheorghe Ilia; Bianca Maranescu; Konstantinos E. Papathanasiou; Gary B. Hix; Konstantinos D. Demadis; Miguel A. G. Aranda; Inorganic Chemistry 50 (2011) 11202–11211; doi:10.1021/ic201760w

data_4326741
_publ_section_title
;
 Divalent Metal Vinylphosphonate Layered Materials: Compositional
 Variability, Structural Peculiarities, Dehydration Behavior, and
 Photoluminescent Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11202
_journal_page_last               11211
_journal_paper_doi               10.1021/ic201760w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C2 H5 Cd O4 P'
_chemical_formula_weight         236.40
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_audit_author_name               au
_audit_creation_date             2008-05-11T12:54
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
; 2008-05-11T12:54  Initial CIF as created by GSAS2CIF

;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.92778(25)
_cell_length_b                   9.94346(30)
_cell_length_c                   5.03140(27)
_cell_volume                     296.56(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_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_block_id                     2008-05-11T12:54|MV6_TASC_R4_PMN21|au|
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        89.9814
_pd_meas_2theta_range_min        4.0124
_pd_phase_name                   Cd(O3PCH=CH2)H2O
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        89.67676
_pd_proc_2theta_range_min        3.70776
_pd_proc_info_datetime           2008-05-11T12:54:28
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 20 terms.

 Linear interpolation

      1:    2225.04     2:    2254.69     3:    2280.17     4:    2151.28    

      5:    1689.93     6:    1375.14     7:    1324.78     8:    1249.33    

      9:    1207.42    10:    1191.42    11:    1213.31    12:    1072.96    

     13:    1155.16    14:    1034.68    15:    961.422    16:    948.754    

     17:    893.062    18:    837.005    19:    784.202    20:    723.224    

;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;

 CW Profile function number 4 with  18 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.

 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.

 Peak tails are ignored  where the intensity is below 0.0050 times the peak

   Aniso. broadening axis   0.0   0.0   1.0

;
_pd_proc_ls_prof_R_factor        0.0359
_pd_proc_ls_prof_wR_expected     0.0228
_pd_proc_ls_prof_wR_factor       0.0491
_refine_ls_goodness_of_fit_all   0.24
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_restraints     10
_refine_ls_R_Fsqd_factor         0.31215
_refine_ls_shift/su_max          0.28
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.093
_reflns_d_resolution_low         4.489
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_total             155
_cod_data_source_file            ic201760w_si_002_3.cif
_cod_data_source_block           Cd(O3PCH=CH2)H2O_PMN21_publ
_cod_original_cell_volume        296.564(34)
_cod_original_formula_sum        'H5 C2 Cd O4 P'
_cod_database_code               4326741