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_4335578
_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 N2 O16 P4 Zn'
_chemical_formula_weight         617.41
_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               Zn-(p-H6L)
_audit_creation_date             2013-02-21T14:27
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-02-21T14:27  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                86.816(7)
_cell_angle_beta                 81.464(6)
_cell_angle_gamma                73.592(5)
_cell_formula_units_Z            1
_cell_length_a                   6.9591(5)
_cell_length_b                   7.5805(4)
_cell_length_c                   10.6229(7)
_cell_measurement_temperature    293
_cell_volume                     531.56(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.2998
_diffrn_source                   synchrotron
_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        0.002
_pd_meas_2theta_range_max        32.987999
_pd_meas_2theta_range_min        0.002
_pd_phase_name                   Zn-(p-H6L)
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        32.988869
_pd_proc_2theta_range_min        0.002869
_pd_proc_info_datetime           2013-02-21T14:27:56
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    1233.55     2:   -83.3001     3:   -212.523     4:    327.786    
      5:   -14.2013     6:   -43.0015     7:    18.8776     8:   -22.6763    
      9:  -0.243640    10:   -2.59294    
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.83843  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.76781, Max=   1.69640
;
_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 0.0020 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0678
_pd_proc_ls_prof_wR_expected     0.0203
_pd_proc_ls_prof_wR_factor       0.0923
_refine_ls_goodness_of_fit_all   5.16
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_restraints     48
_refine_ls_R_Fsqd_factor         0.07586
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.03
_reflns_d_resolution_high        1.545
_reflns_d_resolution_low         10.504
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              -4
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             305
_cod_data_source_file            ic400951s_si_002_3.cif
_cod_data_source_block           Zn-(p-H6L)_publ
_cod_original_cell_volume        531.57(8)
_cod_database_code               4335578