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_4347751
_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 Sm'
_chemical_formula_weight         536.80
_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             2012-10-03T07:42
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-10-03T07:42  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 115.4099(22)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.21377(32)
_cell_length_b                   17.64156(30)
_cell_length_c                   8.60123(32)
_cell_measurement_temperature    298
_cell_volume                     1536.96(8)
_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    2.320
_pd_block_id                     2012-10-03T07:42|SM-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        89.9814
_pd_meas_2theta_range_min        4.0124
_pd_phase_name                   Sm-AMP
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        89.96397
_pd_proc_2theta_range_min        3.99498
_pd_proc_info_datetime           2012-10-03T07:42:30
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    3991.28     2:    3626.76     3:    3447.63     4:    3515.23    
      5:    3697.03     6:    3738.00     7:    3599.47     8:    3036.60    
      9:    2935.04    10:    2784.03    11:    2688.61    12:    2609.91    
     13:    2594.46    14:    2476.58    15:    2361.61    16:    2407.59    
     17:    2454.34    18:    2387.24    19:    2452.50    20:    2357.90    
     21:    2374.40    22:    2340.66    23:    2325.31    24:    2320.18    
     25:    2385.02    26:    2308.71    27:    2317.87    28:    2344.87    
     29:    2322.59    30:    2365.33    31:    2285.68    32:    2320.90    
     33:    2288.79    34:    2246.61    35:    2254.50    36:    2253.87    
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.57089  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.43134, Max=   5.37470
;
_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)   =    4.050
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(ptec) =     0.16
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0245 #11(H/L) =   0.0204 #12(eta) =   0.8483
 #13(S400 ) =  2.4E-03 #14(S040 ) =  2.4E-03 #15(S004 ) =  7.5E-03
 #16(S220 ) =  2.5E-02 #17(S202 ) =  5.3E-02 #18(S022 ) =  2.5E-02
 #19(S301 ) =  2.4E-02 #20(S103 ) = -4.2E-02 #21(S121 ) = -6.7E-03
 Peak tails are ignored  where the intensity is below 0.0030 times the peak
   Aniso. broadening axis   1.0   0.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0234
_pd_proc_ls_prof_wR_expected     0.0182
_pd_proc_ls_prof_wR_factor       0.0336
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.02
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_restraints     41
_refine_ls_R_Fsqd_factor         0.17854
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.091
_reflns_d_resolution_low         7.328
_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             623
_cod_data_source_file            ic6b00570_si_002.cif
_cod_data_source_block           SM-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 (48 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1536.96(9)
_cod_database_code               4347751