2D Corrugated Magnesium Carboxyphosphonate Materials: Topotactic Transformations and Interlayer "Decoration" with Ammonia
Konstantinos D. Demadis; Nikos Famelis; Aurelio Cabeza; Miguel A.G. Aranda; Rosario M. P. Colodrero; Antonia Infantes-Molina; Inorganic Chemistry 51 (2012) 7889–7896; doi:10.1021/ic300941t

data_4329757
_publ_section_title
;
 2D Corrugated Magnesium Carboxyphosphonate Materials: Topotactic
 Transformations and Interlayer "Decoration" with Ammonia
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7889
_journal_page_last               7896
_journal_paper_doi               10.1021/ic300941t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C4 Mg N2 O9 P2'
_chemical_formula_weight         306.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_author_name               A.Cabeza
_audit_creation_date             2009-07-21T10:10
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-07-21T10:10  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.3026(27)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.52949(21)
_cell_length_b                   10.32545(32)
_cell_length_c                   20.0000(8)
_cell_volume                     1140.97(7)
_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
2009-07-21T10:10|MGBPHGLY_TPD|A.Cabeza|X'PERT-PANalytical
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.9904
_pd_meas_2theta_range_min        4.0084
_pd_phase_name
'from C:/gsas/MyWork/Kostas/L_BPHGLY/MgHPAA_30C/MgBPMAA_Kostas.cif'
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        99.90548
_pd_proc_2theta_range_min        3.92348
_pd_proc_info_datetime           2009-07-21T10:10:27
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 30 terms.
 Linear interpolation
      1:    3840.13     2:    3101.90     3:    2768.65     4:    2042.34    
      5:    1424.77     6:    1254.69     7:    1108.01     8:    846.604    
      9:    916.327    10:    571.807    11:    889.656    12:    666.290    
     13:    734.018    14:    628.485    15:    593.933    16:    529.285    
     17:    651.174    18:    678.402    19:    466.666    20:    564.605    
     21:    605.771    22:    483.755    23:    613.076    24:    496.957    
     25:    610.518    26:    526.855    27:    465.836    28:    526.885    
     29:    552.524    30:    540.739    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.76732  h= 0.000  k= 1.000  l= 1.000
 Prefered orientation correction range: Min=   0.67218, Max=   1.59582
;
_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 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0704
_pd_proc_ls_prof_wR_expected     0.0218
_pd_proc_ls_prof_wR_factor       0.0957
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.66
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_restraints     35
_refine_ls_R_Fsqd_factor         0.08295
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.090
_reflns_d_resolution_low         9.992
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_total             920
_cod_data_source_file            ic300941t_si_002_3.cif
_cod_data_source_block           MGBPHGLY_TPD_publ
_cod_original_cell_volume        1140.97(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4329757