Synthesis and Crystal Structure from X-ray Powder Diffraction Data of Two Zirconium Diphosphonates Containing Piperazine Groups
Marco Taddei; Ferdinando Costantino; Riccardo Vivani; Inorganic Chemistry 49 (2010) 9664–9670; doi:10.1021/ic1014048

data_4316844
_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
;
 Synthesis and Crystal Structure from X-ray Powder Diffraction Data of Two
 Zirconium Diphosphonates Containing Piperazine Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9664
_journal_page_last               9670
_journal_paper_doi               10.1021/ic1014048
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C18 N6 O27 P6 Zr2'
_chemical_formula_weight         1100.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   19.9400(9)
_cell_length_b                   19.94
_cell_length_c                   9.5728(6)
_cell_measurement_temperature    298
_cell_volume                     3296.2(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Panalytical X'Celerator'
_diffrn_measurement_device_type  'Bragg-Brentano Diffractometer'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_source                   'LFF tube'
_diffrn_source_target            Cu
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_phase_name                   1
_pd_proc_info_datetime           2010-08-26T18:46:52
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:    5675.30     2:   -4517.38     3:    1664.20     4:   -553.286    
      5:    545.183     6:   -587.222     7:    565.836     8:   -500.713    
      9:    262.741    10:    44.7604    11:   -136.813    12:    34.2035    
     13:    118.311    14:   -108.125    15:   -38.2978    16:    153.730    
     17:   -126.394    18:    64.5745    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.87595  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.81987, Max=   1.48769
;
_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   1.0   1.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0327
_pd_proc_ls_prof_wR_expected     0.0119
_pd_proc_ls_prof_wR_factor       0.0435
_refine_ls_goodness_of_fit_all   4.04
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_restraints     29
_refine_ls_R_Fsqd_factor         0.04626
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.02
_cod_data_source_file            ic1014048_si_001_2.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (44 times).

'_geom_bond_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (57
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3296.23(26)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4316844