Luminescent and Proton Conducting Lanthanide Coordination Networks Based On a Zwitterionic Tripodal Triphosphonate.
Bazaga-García, Montse; Angeli, Giasemi K.; Papathanasiou, Konstantinos E.; Salcedo, Inés R; Olivera-Pastor, Pascual; Losilla, Enrique R.; Choquesillo-Lazarte, Duane; Hix, Gary B.; Cabeza, Aurelio; Demadis, Konstantinos D.; Inorganic chemistry 55 (2016) 7414–7424; doi:10.1021/acs.inorgchem.6b00570

data_4347749
_publ_section_title
;
 Luminescent and Proton Conducting Lanthanide Coordination Networks Based
 On a Zwitterionic Tripodal Triphosphonate.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7414
_journal_page_last               7424
_journal_paper_doi               10.1021/acs.inorgchem.6b00570
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C6 Ce2 N2 O26.5 P6'
_chemical_formula_weight         990.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2016-03-11T10:51
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2016-03-11T10:51  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 115.5193(18)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.3006(5)
_cell_length_b                   18.5342(5)
_cell_length_c                   12.4660(4)
_cell_measurement_temperature    298
_cell_volume                     2981.77(17)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  Empyrean
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_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.
;
_exptl_crystal_density_diffrn    2.205
_pd_block_id
2016-03-11T10:51|CE-AMP_1-5_HCL-AU|Cabeza_A.|Empyrean
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        89.98531
_pd_meas_2theta_range_min        4.0033
_pd_phase_name
'from C:/Ce-AMP 1_5 HCl/c5cc01888a2_La-AMP_2015.cif'
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        89.88428
_pd_proc_2theta_range_min        3.90229
_pd_proc_info_datetime           2016-03-11T10:51:08
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 27 terms.
 Linear interpolation
      1:    7805.18     2:    6178.88     3:    5570.98     4:    4891.91    
      5:    4602.47     6:    4274.58     7:    4151.17     8:    3811.01    
      9:    3373.53    10:    3099.68    11:    3070.38    12:    2864.20    
     13:    2818.03    14:    2652.49    15:    2411.23    16:    2242.80    
     17:    2129.54    18:    2049.08    19:    1917.24    20:    1835.62    
     21:    1750.73    22:    1652.37    23:    1631.97    24:    1562.40    
     25:    1562.21    26:    1527.62    27:    1456.80    
;
_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.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    0.867
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    1.158
 #7(S/L)  =   0.0485 #8(H/L)  =   0.0133
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.207 #15(L22) =    0.060 #16(L33) =    0.236
 #17(L12) =   -0.001 #18(L13) =    0.125 #19(L23) =   -0.014
 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        0.0204
_pd_proc_ls_prof_wR_expected     0.0160
_pd_proc_ls_prof_wR_factor       0.0263
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.77
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_restraints     78
_refine_ls_R_Fsqd_factor         0.05631
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.05
_reflns_d_resolution_high        1.200
_reflns_d_resolution_low         7.527
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -10
_reflns_number_total             2169
_cod_data_source_file            ic6b00570_si_002.cif
_cod_data_source_block           CE-HNMP
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (102 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (275 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2981.75(21)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 Ce2 N2 O26.50 P6'
_cod_database_code               4347749