From light to heavy alkali metal tetraphosphonates (M = Li, Na, K, Rb, Cs): cation size-induced structural diversity and water-facilitated proton conductivity
Salcedo, Inés R.; Colodrero, Rosario M. P.; Bazaga-García, Montse; Vasileiou, Antonia; Papadaki, Maria; Olivera-Pastor, Pascual; Infantes-Molina, Antonia; Losilla, Enrique R.; Mezei, Gellert; Cabeza, Aurelio; Demadis, Konstantinos D.; CrystEngComm 20 (2018) 7648–; doi:10.1039/C8CE01351A

data_7235079
_publ_section_title
;
 From light to heavy alkali metal tetraphosphonates (M = Li, Na, K, Rb,
 Cs): cation size-induced structural diversity and water-facilitated
 proton conductivity
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              7648
_journal_paper_doi               10.1039/C8CE01351A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C5 Li N O6 P2'
_chemical_formula_weight         238.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2018-05-29T10:20
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2018-06-14 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                85.902(4)
_cell_angle_beta                 77.676(5)
_cell_angle_gamma                85.588(6)
_cell_formula_units_Z            2
_cell_length_a                   5.9014(4)
_cell_length_b                   9.2693(7)
_cell_length_c                   9.5123(7)
_cell_measurement_temperature    298
_cell_volume                     506.03(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.18972
_diffrn_source                   synchrotron
_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
2018-05-29T10:20|LiHDTMP_anhydrous|LiHDTMP_anhydrous|X'PERT
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.009
_pd_meas_2theta_range_max        19.195
_pd_meas_2theta_range_min        0.187
_pd_phase_name                   LiHDTMP_anhydrous
_pd_proc_2theta_range_inc        0.009
_pd_proc_2theta_range_max        19.19492
_pd_proc_2theta_range_min        0.18692
_pd_proc_info_datetime           2018-05-29T10:20:09
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    171967.     2:    145646.     3:    139408.     4:    187026.    
      5:    243999.     6:    220297.     7:    165809.     8:    132401.    
      9:    110613.    10:    98685.0    11:    89802.6    12:    87353.9    
     13:    77731.6    14:    72230.4    15:    66414.5    16:    63740.3    
     17:    62387.3    18:    63425.7    19:    66335.8    20:    67575.1    
     21:    67519.1    22:    65806.0    23:    62748.4    24:    60879.5    
     25:    56137.9    26:    52671.1    27:    49803.5    28:    47961.5    
     29:    46100.2    30:    44866.4    31:    43668.1    32:    42698.3    
     33:    41938.2    34:    41978.2    35:    41770.3    36:    41878.2    
;
_pd_proc_ls_peak_cutoff          0.00800
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.02304  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.93396, Max=   1.03475
;
_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.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    0.639
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   36.237
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0013
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0080 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0103
_pd_proc_ls_prof_wR_expected     0.0010
_pd_proc_ls_prof_wR_factor       0.0115
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   12.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_restraints     33
_refine_ls_R_Fsqd_factor         0.06962
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        0.807
_reflns_d_resolution_low         9.278
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              12
_reflns_limit_l_min              -11
_reflns_number_total             2021
_cod_data_source_file            c8ce01351a2.cif
_cod_data_source_block           LiHDTMP_anhydrous_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (40
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (35
times).

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        506.04(8)
_cod_database_code               7235079