Yttrium bisphosphonate STA-13: a racemic phosphonate metal organic framework with permanent microporosity.
Wharmby, Michael T.; Miller, Stuart R.; Groves, John A.; Margiolaki, Irene; Ashbrook, Sharon E.; Wright, Paul A.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6389–6391; doi:10.1039/c0dt00233j

data_7026144
_publ_section_title
;
 Yttrium bisphosphonate STA-13: a racemic phosphonate metal organic
 framework with permanent microporosity.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6389
_journal_page_last               6391
_journal_paper_doi               10.1039/c0dt00233j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C21 N6 O18 P6 Y2'
_chemical_formula_sum            'C21 N6 O18 P6 Y2'
_chemical_formula_weight         987.91
_chemical_name_systematic        ' ?'
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_audit_creation_date             2010-03-22T10:31
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-03-22T10:31 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   16.1352(4)
_cell_length_b                   16.1352
_cell_length_c                   10.02957(22)
_cell_measurement_temperature    100
_cell_volume                     2261.32(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'ID31, ESRF'
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800178
_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.
;
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_pd_block_id                     2010-03-22T10:31|STA-13(Y)-DH||ID31
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        47.976
_pd_meas_2theta_range_min        0.003
_pd_meas_number_of_points        15992
_pd_phase_name                   'STA-13(Y) - Dehydrated'
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        47.97086
_pd_proc_2theta_range_min        -0.002145
_pd_proc_info_datetime           2010-03-22T10:31:06
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 2 with 36 terms.
Cosine Fourier series
1: 29976.3 2: -36287.4 3: -9963.12 4: 8675.36
5: -8470.04 6: 54753.7 7: 1534.87 8: -34281.1
9: -97064.7 10: 109133. 11: 13500.1 12: -5338.23
13: -50506.4 14: 29848.6 15: 755.425 16: -7747.81
17: -1599.38 18: 704.607 19: 14098.3 20: -9856.13
21: 590.563 22: 731.146 23: -4735.73 24: 3356.60
25: 5722.18 26: -10042.9 27: 2046.59 28: 1591.33
29: 8796.21 30: -5379.14 31: 1627.11 32: -15730.0
33: 676.227 34: 39403.3 35: -40337.9 36: 12778.2
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_profile_function
;
CW Profile function number 2 with 18 terms
Profile coefficients for Simpson's rule integration of pseudovoigt function
C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Peak tails are ignored where the intensity is below 0.0030 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0540
_pd_proc_ls_prof_wR_expected     0.0220
_pd_proc_ls_prof_wR_factor       0.0677
_pd_proc_number_of_points        15992
_pd_spec_mounting                ' ?'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.289
_refine_ls_goodness_of_fit_all   3.38
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_restraints     73
_refine_ls_R_Fsqd_factor         0.06473
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.230
_reflns_d_resolution_low         13.973
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_total             857
_cod_data_source_file            c0dt00233j.txt
_cod_data_source_block           STA-13(Y)-DH_publ
_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 (52
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 (62 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2261.32(6)
_cod_database_code               7026144
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000