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_7026142
_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         'C9 N3 O9 P3 Y, 2(O)'
_chemical_formula_sum            'C9 N3 O11 P3 Y'
_chemical_formula_weight         507.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_audit_creation_date             2010-03-08T18:39
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-03-08T18:39 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.67363(29)
_cell_length_b                   9.78127(29)
_cell_length_c                   22.7964(9)
_cell_measurement_temperature    298
_cell_volume                     1934.03(12)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_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    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_pd_block_id                     2010-03-08T18:39|Y2(LH2)3.5H2O-AP||Stoe_STADIP
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        89.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        4250
_pd_phase_name                   'Y2(LH2)3.5H2O - As prepared'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        90.05109
_pd_proc_2theta_range_min        5.0711
_pd_proc_info_datetime           2010-03-08T18:39:30
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 2 with 36 terms.
Cosine Fourier series
1: -13193.3 2: 12089.2 3: 19495.2 4: -32932.6
5: 19351.8 6: 2317.04 7: -9766.22 8: 1113.48
9: 6865.48 10: -3746.99 11: -7041.01 12: 14710.9
13: -14564.1 14: 9929.44 15: -5268.92 16: 3777.55
17: -4646.78 18: 5845.04 19: -4341.50 20: 99.1158
21: 3532.25 22: -3477.81 23: 584.995 24: 924.233
25: 645.004 26: -2665.08 27: 1743.76 28: 1383.99
29: -2839.47 30: 317.443 31: 4147.88 32: -6881.65
33: 6273.50 34: -3729.66 35: 1407.97 36: -278.295
;
_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        0.0303
_pd_proc_ls_prof_wR_expected     0.0294
_pd_proc_ls_prof_wR_factor       0.0388
_pd_proc_number_of_points        4250
_pd_spec_mounting                ' ?'
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.677
_refine_ls_goodness_of_fit_all   1.34
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_restraints     77
_refine_ls_R_Fsqd_factor         0.09876
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.087
_reflns_d_resolution_low         11.398
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_total             942
_cod_data_source_file            c0dt00233j.txt
_cod_data_source_block           Y2(LH2)3.5H2O-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 (78
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 (92 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        1934.02(13)
_cod_database_code               7026142
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000