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_4347752
_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 Gd N O13 P3'
_chemical_formula_weight         543.65
_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             2016-03-11T12:41
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2016-03-11T12:41  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 115.4160(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.17342(21)
_cell_length_b                   17.6294(4)
_cell_length_c                   8.56995(20)
_cell_measurement_temperature    298
_cell_volume                     1524.73(6)
_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    2.368
_pd_block_id                     2016-03-11T12:41|GD-AMP|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        99.9904
_pd_meas_2theta_range_min        4.0084
_pd_phase_name                   Gd-AMP
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        99.79935
_pd_proc_2theta_range_min        3.81735
_pd_proc_info_datetime           2016-03-11T12:41:38
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    4560.20     2:    4463.18     3:    4255.80     4:    4277.97    
      5:    4037.99     6:    3985.85     7:    3837.24     8:    3914.55    
      9:    3834.41    10:    3676.99    11:    3636.13    12:    3594.77    
     13:    3461.47    14:    3369.42    15:    3281.44    16:    3190.84    
     17:    3196.49    18:    3084.03    19:    3031.16    20:    2994.56    
     21:    2935.59    22:    2873.10    23:    2830.41    24:    2807.03    
     25:    2706.16    26:    2704.31    27:    2644.23    28:    2576.09    
     29:    2554.41    30:    2536.01    31:    2473.22    32:    2436.09    
     33:    2409.64    34:    2398.59    35:    2341.20    36:    2334.73    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.94437  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.91772, Max=   1.18734
;
_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)   =   11.832
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0243 #11(H/L) =   0.0247 #12(eta) =   0.7515
 #13(S400 ) =  8.7E-03 #14(S040 ) =  3.4E-04 #15(S004 ) =  3.6E-02
 #16(S220 ) =  1.0E-02 #17(S202 ) =  2.1E-02 #18(S022 ) =  9.7E-03
 #19(S301 ) =  2.2E-02 #20(S103 ) = -9.2E-03 #21(S121 ) =  2.2E-03
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0201
_pd_proc_ls_prof_wR_expected     0.0167
_pd_proc_ls_prof_wR_factor       0.0289
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.79
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_restraints     41
_refine_ls_R_Fsqd_factor         0.09988
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.093
_reflns_d_resolution_low         8.815
_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             619
_cod_data_source_file            ic6b00570_si_002.cif
_cod_data_source_block           GD-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 (180 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4347752