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_4505949
_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(CH4)N]2H2O
_chemical_formula_sum            'C18 Cu N2 O8 P2'
_chemical_formula_weight         497.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 96.071(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.6996(3)
_cell_length_b                   11.1387(2)
_cell_length_c                   11.4147(1)
_cell_measurement_temperature    298
_cell_volume                     2111.36(6)
_computing_structure_refinement  GSAS
_computing_structure_solution    EXPO
_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                   5
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:    4258.17     2:   -1980.83     3:    827.242     4:   -14.9170    
      5:   -51.3176     6:  -0.310505     7:    56.7845     8:   -135.989    
      9:    154.718    10:   -96.9008    11:    8.69363    12:    35.3547    
     13:   -44.2533    14:    32.9775    15:   -17.8533    16:   -5.96010    
     17:    21.4704    18:   -27.0573    
;
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.03552  h= 0.000  k= 0.000  l= 2.000
 Prefered orientation correction range: Min=   0.90059, Max=   1.05374
;
_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        0.0232
_pd_proc_ls_prof_wR_expected     0.0140
_pd_proc_ls_prof_wR_factor       0.0342
_refine_ls_goodness_of_fit_all   2.50
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_restraints     84
_refine_ls_R_Fsqd_factor         0.05496
_refine_ls_shift/su_max          0.15
_refine_ls_shift/su_mean         0.03
_cod_data_source_file            cg201706p_si_002.cif
_cod_data_source_block           compound_5
_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 (94
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 (52 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2111.37(5)
_cod_database_code               4505949
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000