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_4347754
_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 Dy N O13 P3'
_chemical_formula_weight         548.90
_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             2014-09-04T11:17
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-09-04T11:17  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 115.4000(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.12049(26)
_cell_length_b                   17.6102(4)
_cell_length_c                   8.53243(14)
_cell_measurement_temperature    298
_cell_volume                     1509.42(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    2.415
_pd_block_id                     2014-09-04T11:17|DY-AMP-2|Dy-AMP|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                   Dy-AMP
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        89.90778
_pd_proc_2theta_range_min        3.93879
_pd_proc_info_datetime           2014-09-04T11:17:38
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    1199.33     2:   -139.131     3:    164.171     4:   -95.3975    
      5:    46.7066     6:   -17.9168     7:    6.69883     8:   -2.24703    
      9:   -6.35226    10:   -3.09427    11:  -0.470589    12:   -1.13850    
     13:   -3.46010    14:    1.07552    15:   0.222086    16:   -4.86043    
     17:    3.78567    18:   -3.35196    19:    2.31143    20:    1.98568    
     21:   -4.79437    22:   -1.68279    23:    3.29458    24:    4.14144    
     25:    3.28501    26:   -4.64909    27:    5.10517    28:    4.00761    
     29:   -1.30322    30:  -0.483086    31:   -2.04699    32:   -1.35264    
     33:   0.423704    34:   -7.14600    35:  -0.250072    36:   -3.82884    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.95731  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.93670, Max=   1.13973
;
_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)   =    4.811
 #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) =   0.0230 #11(H/L) =   0.0214 #12(eta) =   0.9438
 #13(S400 ) =  4.8E-02 #14(S040 ) =  1.3E-03 #15(S004 ) =  0.0E+00
 #16(S220 ) =  1.1E-02 #17(S202 ) =  1.8E-02 #18(S022 ) =  2.9E-03
 #19(S301 ) =  4.7E-02 #20(S103 ) =  4.2E-03 #21(S121 ) =  5.3E-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        0.0333
_pd_proc_ls_prof_wR_expected     0.0277
_pd_proc_ls_prof_wR_factor       0.0470
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.78
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_restraints     44
_refine_ls_R_Fsqd_factor         0.17779
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.09
_reflns_d_resolution_high        1.091
_reflns_d_resolution_low         7.276
_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             614
_cod_data_source_file            ic6b00570_si_002.cif
_cod_data_source_block           DY-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_database_code               4347754