Influence of π‒π Stacking Interactions on the Assembly of Layered Copper Phosphonate Coordination Polymers: Combined Powder Diffraction and Electron Paramagnetic Resonance Study
Taddei, Marco; Costantino, Ferdinando; Vivani, Riccardo; Sangregorio, Claudio; Sorace, Lorenzo; Castelli, Lisa; Crystal Growth & Design 12 (2012) 2327–; doi:10.1021/cg201706p

data_4505947
_publ_section_title
;
 Influence of \p--\p Stacking Interactions on the Assembly of Layered
 Copper Phosphonate Coordination Polymers: Combined Powder Diffraction and
 Electron Paramagnetic Resonance Study
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2327
_journal_paper_doi               10.1021/cg201706p
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         Cu(HO3PCH2C6H4CH2PO3H)[N(CH)4CC(CH)4N]2H2O
_chemical_formula_sum            'C18 Cu N2 O8 P2'
_chemical_formula_weight         497.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                100.1464(33)
_cell_angle_beta                 91.0311(27)
_cell_angle_gamma                106.1918(28)
_cell_formula_units_Z            2
_cell_length_a                   7.72490(34)
_cell_length_b                   7.93093(25)
_cell_length_c                   17.7798(4)
_cell_measurement_temperature    298
_cell_volume                     1027.12(6)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_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                   4
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    5100.31     2:   -1754.70     3:    741.638     4:   -115.140    
      5:    121.630     6:   -44.4703     7:   -25.1981     8:    20.7327    
      9:    14.3225    10:   -24.3135    11:    13.4443    12:   -19.3120    
     13:    36.9294    14:   -17.9753    15:    9.26319    16:    1.83817    
     17:    27.8138    18:   -11.5086    19:    7.89165    20:    10.9002    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     0.965 Frac     1.000  h= 0.000  k= 0.000  l= 1.000
 AXIS  2 Ratio=     1.000 Frac     0.000  h= 1.000  k=-1.000  l=-1.000
 Prefered orientation correction range: Min=   0.94832, Max=   1.11195
;
_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.
 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        0.0377
_pd_proc_ls_prof_wR_expected     0.0127
_pd_proc_ls_prof_wR_factor       0.0558
_refine_ls_goodness_of_fit_all   4.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_restraints     104
_refine_ls_R_Fsqd_factor         0.13460
_refine_ls_shift/su_max          0.14
_refine_ls_shift/su_mean         0.09
_cod_data_source_file            cg201706p_si_002.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (109
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (76 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1027.125(63)
_cod_database_code               4505947
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000