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_4347753
_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            'C3 Cl N O13 P3 Tb'
_chemical_formula_weight         545.33
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_date             2014-09-04T08:34
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-09-04T08:34  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 115.4404(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.14639(21)
_cell_length_b                   17.63006(21)
_cell_length_c                   8.55030(19)
_cell_measurement_temperature    298
_cell_volume                     1517.30(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  X'PERT
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a1'
_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    2.387
_pd_block_id                     2014-09-04T08:34|TB-AMP-REP|GdHPAA|X'PERT
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        89.9814
_pd_meas_2theta_range_min        4.0124
_pd_phase_name                   Tb-AMP
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        89.97124
_pd_proc_2theta_range_min        4.00225
_pd_proc_info_datetime           2014-09-04T08:34:58
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    3504.98     2:    3794.76     3:    3209.36     4:    3022.49    
      5:    3080.95     6:    2968.37     7:    2876.84     8:    2546.21    
      9:    2441.72    10:    2377.46    11:    2319.78    12:    2268.30    
     13:    2235.81    14:    2188.72    15:    2085.99    16:    2101.62    
     17:    2166.45    18:    2103.92    19:    2138.95    20:    2090.06    
     21:    2090.61    22:    2101.55    23:    2088.77    24:    2054.58    
     25:    2096.41    26:    2069.74    27:    2063.90    28:    2052.12    
     29:    2070.31    30:    2061.02    31:    2029.53    32:    2042.20    
     33:    2044.76    34:    2035.05    35:    2011.42    36:    2006.13    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.70156  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.58761, Max=   2.89611
;
_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.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    3.661
 #4(GP)   =    0.000 #5(LX)   =    0.655 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0256 #11(H/L) =   0.0228 #12(eta) =   0.7237
 #13(S400 ) =  9.1E-03 #14(S040 ) =  5.1E-04 #15(S004 ) =  9.7E-05
 #16(S220 ) =  1.5E-02 #17(S202 ) =  4.2E-02 #18(S022 ) =  1.4E-02
 #19(S301 ) =  3.4E-02 #20(S103 ) = -1.8E-02 #21(S121 ) =  3.1E-04
 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        0.0231
_pd_proc_ls_prof_wR_expected     0.0192
_pd_proc_ls_prof_wR_factor       0.0310
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.79
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_restraints     44
_refine_ls_R_Fsqd_factor         0.12584
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.091
_reflns_d_resolution_low         7.292
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_total             618
_cod_data_source_file            ic6b00570_si_002.cif
_cod_data_source_block           Tb-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 (58 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 (46 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1517.31(6)
_cod_database_code               4347753