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_7026143
_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, 7.75(O)'
_chemical_formula_sum            'C21 N6 O25.75 P6 Y2'
_chemical_formula_weight         1111.90
_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             2010-03-08T14:00
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-03-08T14:00 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                   16.18945(26)
_cell_length_b                   16.18945
_cell_length_c                   10.00355(16)
_cell_measurement_temperature    100
_cell_volume                     2270.64(5)
_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    1.626
_exptl_crystal_density_meas      1.806
_exptl_crystal_density_method    'helium pycnometry'
_pd_block_id                     2010-03-08T14:00|STA-13(Y)-AP||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        42.969
_pd_meas_2theta_range_min        0.003
_pd_meas_number_of_points        14323
_pd_phase_name                   'STA-13(Y) - As prepared'
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        42.97179
_pd_proc_2theta_range_min        0.005793
_pd_proc_info_datetime           2010-03-08T14:00:52
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 7 with 36 terms.
Linear interpolation
1: 1984.59 2: 1872.62 3: 1366.28 4: 1222.75
5: 1080.07 6: 1031.29 7: 1066.03 8: 1221.17
9: 1450.49 10: 1554.57 11: 1379.40 12: 1114.25
13: 933.410 14: 794.499 15: 681.719 16: 578.365
17: 578.990 18: 512.592 19: 475.685 20: 466.528
21: 479.849 22: 456.979 23: 464.517 24: 473.970
25: 444.109 26: 426.630 27: 424.906 28: 463.004
29: 457.295 30: 472.870 31: 465.664 32: 459.435
33: 448.412 34: 424.120 35: 418.383 36: 440.601
;
_pd_proc_ls_peak_cutoff          0.00500
_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        0.0409
_pd_proc_ls_prof_wR_expected     0.0256
_pd_proc_ls_prof_wR_factor       0.0523
_pd_proc_number_of_points        14323
_pd_spec_mounting                ' ?'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.371
_refine_ls_goodness_of_fit_all   2.11
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_restraints     67
_refine_ls_R_Fsqd_factor         0.04521
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.231
_reflns_d_resolution_low         14.020
_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             861
_cod_data_source_file            c0dt00233j.txt
_cod_data_source_block           STA-13(Y)-AP_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 (55
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 
;
_cod_original_cell_volume        2270.64(4)
_cod_database_code               7026143
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000