Multifunctional lanthanum tetraphosphonates: Flexible, ultramicroporous and proton-conducting hybrid frameworks.
Colodrero, Rosario M. P.; Olivera-Pastor, Pascual; Losilla, Enrique R.; Aranda, Miguel A. G.; Leon-Reina, Laura; Papadaki, Maria; McKinlay, Alistair C.; Morris, Russell E.; Demadis, Konstantinos D.; Cabeza, Aurelio; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4045–4051; doi:10.1039/c2dt11992g

data_7018459
_publ_section_title
;
 Multifunctional lanthanum tetraphosphonates: Flexible, ultramicroporous
 and proton-conducting hybrid frameworks.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4045
_journal_page_last               4051
_journal_paper_doi               10.1039/c2dt11992g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C10 H29 La N2 O14 P4'
_chemical_formula_weight         663.96
_chemical_name_common            LaH5DTMP.2H2O
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2011-12-08T13:21
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-12-08T13:21 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.923(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.5035(6)
_cell_length_b                   18.1874(10)
_cell_length_c                   5.82000(33)
_cell_measurement_temperature    293
_cell_volume                     1294.95(12)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_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_block_id
2011-12-08T13:21|LAH5DTMP.2H2O|LAH5DTMP.2H2O|X'Pert_Pro
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.9904
_pd_meas_2theta_range_min        4.0084
_pd_phase_name                   LaH5DTMP.2H2O
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        99.9199
_pd_proc_2theta_range_min        3.9379
_pd_proc_info_datetime           2011-12-08T13:21:56
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 1 with 20 terms.
Shifted Chebyshev function of 1st kind
1: 1647.82 2: -1486.05 3: 880.627 4: -425.360
5: 181.121 6: -30.2813 7: -69.6481 8: 88.6265
9: -79.7150 10: 16.9672 11: 28.8771 12: -47.6654
13: 28.1020 14: 4.80831 15: -42.4080 16: 38.1946
17: -26.3533 18: 17.2604 19: -14.3381 20: 14.3706
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_profile_function
;
CW Profile function number 4 with 21 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.
Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289.
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        0.0684
_pd_proc_ls_prof_wR_expected     0.0221
_pd_proc_ls_prof_wR_factor       0.0946
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.52
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_restraints     74
_refine_ls_R_Fsqd_factor         0.12184
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.091
_reflns_d_resolution_low         12.234
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              -5
_reflns_number_total             1098
_cod_data_source_file            c2dt11992g.txt
_cod_data_source_block           LAH5DTMP.2H2O_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 2.4.1 from 2010-06-29 (66
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 2.4.1 from 2010-06-29 (61 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1294.95(11)
_cod_original_formula_sum        'C10 La N2 O14 H29 P4'
_cod_database_code               7018459