Structural Variability in Multifunctional Metal Xylenediaminetetraphosphonate Hybrids
Rosario M. P. Colodrero; Giasemi K. Angeli; Montse Bazaga-Garcia; Pascual Olivera-Pastor; Didier Villemin; Enrique R. Losilla; Estefania Q. Martos; Gary B. Hix; Miguel A. G. Aranda; Konstantinos D. Demadis; Aurelio Cabeza; Inorganic Chemistry 52 (2013) 8770–8783; doi:10.1021/ic400951s

data_4335576
_publ_contact_author_address
;Dpto Qu\'imica Inorg\'anica, Cristalograf\'ia y Mineralog\'ia
Facultad de Ciencias, Campus de Teatinos s/n
29071 M\'alaga
Spain
;
_publ_contact_author_email       aurelio@uma.es
_publ_contact_author_name        'A. Cabeza'
_publ_contact_author_phone       +34952131874
_publ_section_title
;
 Structural Variability in Multifunctional Metal
 Xylenediaminetetraphosphonate Hybrids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8770
_journal_page_last               8783
_journal_paper_doi               10.1021/ic400951s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C12 Mg N2 O16 P4'
_chemical_formula_weight         576.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_author_name               Rosario
_audit_creation_date             2013-02-21T16:27
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-02-21T16:27  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                87.071(16)
_cell_angle_beta                 81.018(10)
_cell_angle_gamma                73.831(11)
_cell_formula_units_Z            1
_cell_length_a                   6.9549(15)
_cell_length_b                   7.5700(10)
_cell_length_c                   10.6511(14)
_cell_measurement_temperature    293
_cell_volume                     531.96(16)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed x-ray tube'
_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_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.9834
_pd_meas_2theta_range_min        4.0184
_pd_phase_name                   Mg-(p-H6L)
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        100.00517
_pd_proc_2theta_range_min        4.04017
_pd_proc_info_datetime           2013-02-21T16:27:13
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    946.266     2:   -1183.05     3:    661.138     4:   -235.101    
      5:    48.3871     6:    14.4004     7:   -39.5154     8:    91.9450    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.90140  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.85639, Max=   1.36349
;
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  27 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        0.1052
_pd_proc_ls_prof_wR_expected     0.0235
_pd_proc_ls_prof_wR_factor       0.1505
_refine_ls_goodness_of_fit_all   7.27
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_restraints     46
_refine_ls_R_Fsqd_factor         0.09676
_refine_ls_shift/su_max          0.15
_refine_ls_shift/su_mean         0.33
_reflns_d_resolution_high        1.344
_reflns_d_resolution_low         10.520
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_total             455
_cod_data_source_file            ic400951s_si_002_1.cif
_cod_data_source_block           Mg-(p-H6L)_publ
_cod_original_cell_volume        531.97(19)
_cod_database_code               4335576