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_4326740
_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 Ni O4 P'
_chemical_formula_weight         182.69
_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             2008-05-09T22:27
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
; 2008-05-09T22:27  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                   5.59305(11)
_cell_length_b                   9.80728(19)
_cell_length_c                   4.74367(13)
_cell_volume                     260.203(10)
_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                     2008-05-09T22:27|MV4_TASC_R4_PMN21|au|
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        109.98441
_pd_meas_2theta_range_min        16.0084
_pd_phase_name                   Ni(O3PCH=CH2)H2O
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        109.89615
_pd_proc_2theta_range_min        15.92015
_pd_proc_info_datetime           2008-05-09T22:27:18
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 10 terms.

 Linear interpolation

      1:   -73.0196     2:    15.7338     3:   -201.121     4:   -211.213    

      5:   -173.183     6:    60.8806     7:   -35.9872     8:   -24.4511    

      9:   -34.2597    10:   -18.7618    

;
_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        0.0483
_pd_proc_ls_prof_wR_expected     0.0192
_pd_proc_ls_prof_wR_factor       0.0654
_refine_ls_goodness_of_fit_all   0.35
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     10
_refine_ls_R_Fsqd_factor         0.08570
_refine_ls_shift/su_max          0.20
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        0.944
_reflns_d_resolution_low         4.904
_reflns_limit_h_max              5
_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             205
_cod_data_source_file            ic201760w_si_002_2.cif
_cod_data_source_block           Ni(O3PCH=CH2)H2O_PMN21_publ
_cod_original_cell_volume        260.203(14)
_cod_original_formula_sum        'H5 C2 Ni O4 P'
_cod_database_code               4326740