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_4326743
_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            'C8 H9 Cd O4 P'
_chemical_formula_weight         312.47
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_audit_author_name               au
_audit_creation_date             2008-04-29T11:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
; 2008-04-29T11:58  Initial CIF as created by GSAS2CIF

;
_cell_angle_alpha                90.0
_cell_angle_beta                 94.534(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.18330(24)
_cell_length_b                   15.3959(6)
_cell_length_c                   5.94963(25)
_cell_volume                     473.30(3)
_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                     2008-04-29T11:58|MP4_TASC|au|
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        109.9854
_pd_meas_2theta_range_min        10.0084
_pd_phase_name                   Cd(O3PC=CH2(C6H5)).H2O
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        109.9854
_pd_proc_2theta_range_min        10.0084
_pd_proc_info_datetime           2008-04-29T11:58:21
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 20 terms.

 Linear interpolation

      1:    3388.25     2:    2770.25     3:    2604.37     4:    2565.07    

      5:    2712.07     6:    2206.42     7:    1596.14     8:    1497.81    

      9:    1626.07    10:    1154.63    11:    1292.27    12:    1258.05    

     13:    1322.22    14:    1199.34    15:    1350.65    16:    1169.67    

     17:    1113.60    18:    1068.70    19:    1003.96    20:    1017.76    

;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_pref_orient_corr
;   March-Dollase

 AXIS  1 Ratio=   0.83427  h= 0.000  k= 1.000  l= 0.000

 Prefered orientation correction range: Min=   0.76196, Max=   1.72239

;
_pd_proc_ls_profile_function
;

 CW Profile function number 4 with  21 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 0.0030 times the peak

   Aniso. broadening axis   0.0   0.0   1.0

;
_pd_proc_ls_prof_R_factor        0.0573
_pd_proc_ls_prof_wR_expected     0.0190
_pd_proc_ls_prof_wR_factor       0.0772
_refine_ls_goodness_of_fit_all   5.29
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_restraints     38
_refine_ls_R_Fsqd_factor         0.11583
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.202
_reflns_d_resolution_low         5.535
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             292
_cod_data_source_file            ic201760w_si_002_5.cif
_cod_data_source_block           MP4_TASC_publ
_cod_original_cell_volume        473.30(5)
_cod_original_sg_symbol_H-M      'P n'
_cod_original_formula_sum        'H9 C8 Cd O4 P'
_cod_database_code               4326743