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_4316843
_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_moiety         'C6 F2 N2 O6 P2 Zr'
_chemical_formula_sum            'C6 F2 N2 O6 P2 Zr'
_chemical_formula_weight         387.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.1748(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.71482(18)
_cell_length_b                   8.17309(14)
_cell_length_c                   9.01343(16)
_cell_measurement_temperature    298
_cell_volume                     619.61(2)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Panalytical X'Celerator'
_diffrn_measurement_device_type  'Bragg-Brentano Diffractometer'
_diffrn_radiation_polarisn_ratio 0.50
_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                   2
_pd_proc_info_datetime           2010-07-13T11:32:19
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:    505.232     2:   -231.829     3:    122.168     4:    49.3194    
      5:   -38.5786     6:    21.0472     7:   -22.7744     8:    16.7219    
      9:   -2.17111    10:   -24.6409    11:    34.5788    12:   -20.8852    
     13:    5.60928    14:    11.0862    15:   -17.0268    16:    14.9077    
     17:    1.07036    18:   0.638268    
;
_pd_proc_ls_peak_cutoff          0.00100
_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 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0650
_pd_proc_ls_prof_wR_expected     0.0294
_pd_proc_ls_prof_wR_factor       0.0851
_refine_ls_goodness_of_fit_all   2.91
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06595
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.04
_cod_data_source_file            ic1014048_si_001_1.cif
_cod_data_source_block           Compound_2
_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 (29 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 (25
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        619.615(21)
_cod_database_code               4316843