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_4326664
_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         ZrF2(HF)(O3PCH2-NC5H10)
_chemical_formula_sum            'C6 H12 F3 N O3 P Zr'
_chemical_formula_weight         325.26
_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                77.932(4)
_cell_angle_beta                 87.031(6)
_cell_angle_gamma                78.953(5)
_cell_formula_units_Z            2
_cell_length_a                   6.64837(32)
_cell_length_b                   7.13962(34)
_cell_length_c                   12.2320(6)
_cell_measurement_temperature    298
_cell_volume                     557.22(5)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_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                   ZPD
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    656.142     2:   -353.487     3:    161.567     4:   -224.597    
      5:    129.718     6:   -74.3148     7:    49.4793     8:   -46.4553    
      9:    21.1148    10:    7.72313    11:   -16.3554    12:   -44.1898    
     13:    56.7285    14:   -12.2649    15:   -16.5489    16:    22.5529    
;
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.94355  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.91659, Max=   1.19028
;
_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        0.0968
_pd_proc_ls_prof_wR_expected     0.0198
_pd_proc_ls_prof_wR_factor       0.1277
_refine_ls_goodness_of_fit_all   6.72
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_restraints     45
_refine_ls_R_Fsqd_factor         0.05745
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ic201381t_si_002_2.cif
_cod_data_source_block           compound_ZPD
_cod_original_cell_volume        557.22(4)
_cod_database_code               4326664
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000