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_4329756
_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 N O9 P2'
_chemical_formula_weight         292.30
_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               MgBPHGLY_140C
_audit_creation_date             2009-07-22T10:45
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-07-22T10:45  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.1402(25)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.60160(19)
_cell_length_b                   10.21693(28)
_cell_length_c                   19.8289(7)
_cell_volume                     1131.87(6)
_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
2009-07-22T10:45|MGBPGHLY_WO5|MgBPHGLY_140C|X'pert
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.98441
_pd_meas_2theta_range_min        4.0024
_pd_phase_name
'from C:/gsas/MyWork/Kostas/L_BPHGLY/MgBPHGLY_140C/MgBPMAA_Kostas.c'
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        100.05896
_pd_proc_2theta_range_min        4.07696
_pd_proc_info_datetime           2009-07-22T10:45:11
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    1161.16     2:   -1344.16     3:    849.697     4:   -522.450    
      5:    289.591     6:   -141.259     7:    30.5408     8:    1.16594    
      9:   -16.5175    10:   -9.82631    11:    29.3941    12:   -30.4233    
     13:    13.3094    14:   -6.41648    15:    4.26751    16:   -23.2158    
     17:    17.0062    18:   -26.7674    19:    11.8673    20:    1.20487    
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.76016  h= 0.000  k= 1.000  l= 1.000
 Prefered orientation correction range: Min=   0.66278, Max=   1.62271
;
_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        0.1053
_pd_proc_ls_prof_wR_expected     0.0232
_pd_proc_ls_prof_wR_factor       0.1432
_refine_ls_goodness_of_fit_all   6.47
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_restraints     35
_refine_ls_R_Fsqd_factor         0.11419
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.005
_reflns_d_resolution_low         9.889
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_total             1175
_cod_data_source_file            ic300941t_si_002_2.cif
_cod_data_source_block           MGBPGHLY_WO5_publ
_cod_original_cell_volume        1131.87(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4329756