On the role of non-covalent interactions in the assembly of 3D zirconium methyl- and ethyl-N,N-bis phosphonates.
Taddei, Marco; Vivani, Riccardo; Costantino, Ferdinando; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9671–9678; doi:10.1039/c3dt50400j

data_7022956
_publ_section_title
;
 On the role of non-covalent interactions in the assembly of 3D zirconium
 methyl- and ethyl-N,N-bis phosphonates.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9671
_journal_page_last               9678
_journal_paper_doi               10.1039/c3dt50400j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         Zr[(HO3PCH2)(O3PCH2)NHC2H5]2
_chemical_formula_sum            'C8 N2 O12 P4 Zr'
_chemical_formula_weight         531.21
_chemical_name_common            2
_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            9
_cell_length_a                   14.02463(7)
_cell_length_b                   14.02463
_cell_length_c                   25.0329(2)
_cell_measurement_temperature    298
_cell_volume                     4264.07(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.75
_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_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        140.0
_pd_meas_2theta_range_min        3.0
_pd_phase_name                   2
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        139.99507
_pd_proc_2theta_range_min        2.99508
_pd_proc_info_datetime           2011-12-06T09:39:27
_pd_proc_ls_background_function
; GSAS Background function number 1 with 12 terms.
Shifted Chebyshev function of 1st kind
1: 290.200 2: 10.5711 3: 40.1096 4: 21.9982
5: 8.03401 6: -20.7791 7: 6.88633 8: -11.2947
9: -2.24273 10: -5.61902 11: 1.85880 12: 1.54705
;
_pd_proc_ls_peak_cutoff          0.00050
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 0.75962 h= 1.000 k= 0.000 l= 1.000
Prefered orientation correction range: Min= 0.78487, Max= 1.21892
;
_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 0.0005 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0734
_pd_proc_ls_prof_wR_expected     0.0317
_pd_proc_ls_prof_wR_factor       0.0966
_refine_ls_goodness_of_fit_all   3.11
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_restraints     38
_refine_ls_R_Fsqd_factor         0.06880
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.822
_reflns_d_resolution_low         8.716
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              30
_reflns_limit_l_min              -30
_reflns_number_total             3564
_cod_data_source_file            c3dt50400j.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (24
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (50 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4264.08(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7022956
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000