Amino-Functionalized Layered Crystalline Zirconium Phosphonates: Synthesis, Crystal Structure, and Spectroscopic Characterization.
Taddei, Marco; Sassi, Paola; Costantino, Ferdinando; Vivani, Riccardo; Inorganic chemistry 55 (2016) 6278–6285; doi:10.1021/acs.inorgchem.6b00943

data_4348076
_publ_section_title
;
 Amino-Functionalized Layered Crystalline Zirconium Phosphonates:
 Synthesis, Crystal Structure, and Spectroscopic Characterization.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6278
_journal_page_last               6285
_journal_paper_doi               10.1021/acs.inorgchem.6b00943
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         Zr(O3PC2N)2Cl2
_chemical_formula_sum            'C4 Cl2 N2 O6 P2 Zr'
_chemical_formula_weight         396.18
_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_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.988(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.3484(8)
_cell_length_b                   5.3938(4)
_cell_length_c                   29.5926(12)
_cell_measurement_reflns_used    2619
_cell_measurement_temperature    298
_cell_measurement_theta_max      140
_cell_measurement_theta_min      3
_cell_volume                     1453.99(18)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANAlytical XPert Pro'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_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.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   ZAEPACl
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 26 terms.
 Shifted Chebyshev function of 1st kind
      1:    2703.19     2:   -2358.14     3:    1397.40     4:   -586.925    
      5:    360.150     6:   -262.499     7:    228.958     8:   -223.534    
      9:    169.744    10:   -94.8090    11:   -57.9405    12:    177.230    
     13:   -230.525    14:    160.448    15:   -74.2826    16:   -16.5452    
     17:    36.4435    18:   -19.4521    19:   -29.4338    20:    51.0654    
     21:   -68.5510    22:    26.6759    23:    27.3875    24:   -128.986    
     25:    142.232    26:   -118.014    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.93822  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.90860, Max=   1.21131
;
_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)   =    8.911
 #4(GP)   =    0.000 #5(LX)   =    9.967 #6(LY)   =    0.000
 #7(S/L)  =   0.0214 #8(H/L)  =   0.0200
 #9(trns) =     0.00 #10(shft)=  -1.6973
 #11(stec)=    93.79 #12(ptec)=    -9.34 #13(sfec)=     0.00
 #14(L11) =    0.309 #15(L22) =    0.673 #16(L33) =   -0.041
 #17(L12) =   -0.117 #18(L13) =   -0.081 #19(L23) =    0.088
 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        0.0608
_pd_proc_ls_prof_wR_expected     0.0174
_pd_proc_ls_prof_wR_factor       0.0862
_refine_ls_goodness_of_fit_all   5.25
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_restraints     66
_refine_ls_R_Fsqd_factor         0.12327
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ic6b00943_si_002.cif
_cod_data_source_block           compound_ZAEPACl
_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 (38 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 (42 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1454.00(13)
_cod_database_code               4348076
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000