New Hybrid Zirconium Aminophosphonates Containing Piperidine and Bipiperidine Groups
Marco Taddei; Ferdinando Costantino; Valentina Manuali; Riccardo Vivani; Inorganic Chemistry 50 (2011) 10835–10843; doi:10.1021/ic201381t

data_4326663
_publ_contact_author_address
;
Dipartimento di Chimica,
Perugia University,
Via Elce di Sotto 8, 06123 Perugia, Italy.
;
_publ_contact_author_email       marcotaddei@hotmail.com
_publ_contact_author_name        'Dr Marco Taddei'
_publ_section_title
;
 New Hybrid Zirconium Aminophosphonates Containing Piperidine and
 Bipiperidine Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10835
_journal_page_last               10843
_journal_paper_doi               10.1021/ic201381t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         Zr2F4(HF)2(O3PCH2)N-C10H18-N(CH2PO3)
_chemical_formula_sum            'C6 H11 F3 N O3 P Zr'
_chemical_formula_weight         324.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                102.876(4)
_cell_angle_beta                 100.292(10)
_cell_angle_gamma                101.293(7)
_cell_formula_units_Z            2
_cell_length_a                   6.62451(30)
_cell_length_b                   7.2474(4)
_cell_length_c                   12.2548(7)
_cell_measurement_temperature    373
_cell_volume                     547.04(6)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      373
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_radiation_probe          x-ray
_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_phase_name                   ZBPDa
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    1641.68     2:   -709.786     3:    392.303     4:   -56.8021    
      5:    7.18922     6:    4.48177     7:   -20.7163     8:    27.4021    
      9:   -4.05026    10:   -31.9768    11:    46.7653    12:   -34.1447    
     13:    15.5383    14:   -11.4065    
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 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.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0370
_pd_proc_ls_prof_wR_expected     0.0227
_pd_proc_ls_prof_wR_factor       0.0530
_refine_ls_goodness_of_fit_all   2.61
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_restraints     45
_refine_ls_R_Fsqd_factor         0.08933
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ic201381t_si_002_1.cif
_cod_data_source_block           compound_ZBPDa
_cod_original_cell_volume        547.04(4)
_cod_database_code               4326663
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000