Stepwise Topotactic Transformations (1D to 3D) in Copper Carboxyphosphonate Materials: Structural Correlations
Demadis, Konstantinos D.; Papadaki, Maria; Aranda, Miguel A. G.; Cabeza, Aurelio; Olivera-Pastor, Pascual; Sanakis, Yiannis; Crystal Growth & Design 10 (2010) 357–; doi:10.1021/cg900943x

data_4502308
_publ_section_title
;
 Stepwise Topotactic Transformations (1D to 3D) in Copper
 Carboxyphosphonate Materials: Structural Correlations
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              357
_journal_paper_doi               10.1021/cg900943x
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C2 Cu O6 P'
_chemical_formula_weight         214.54
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2007-12-02T18:39
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2007-12-02T18:39  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.60953(13)
_cell_length_b                   9.89223(14)
_cell_length_c                   11.73140(16)
_cell_volume                     999.13(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_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.
;
_pd_block_id                     2007-12-02T18:39|CUHPAA_DESH|au|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        109.98399
_pd_meas_2theta_range_min        13.016
_pd_phase_name                   N2C10P4O12CaH26(H2O)
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        110.10661
_pd_proc_2theta_range_min        13.13861
_pd_proc_info_datetime           2007-12-02T18:39:38
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    1031.55     2:    689.516     3:    693.984     4:    863.264    
      5:    1153.12     6:    1156.59     7:    1429.25     8:    1133.67    
      9:    1413.69    10:    1000.98    11:    850.493    12:    995.105    
     13:    721.413    14:    900.961    15:    703.387    16:    684.608    
     17:    688.072    18:    803.043    19:    776.247    20:    667.711    
     21:    694.267    22:    604.168    23:    580.036    24:    444.943    
     25:    526.807    26:    411.055    27:    388.841    28:    429.940    
     29:    428.792    30:    403.244    31:    445.357    32:    428.905    
     33:    411.152    34:    415.432    35:    450.620    36:    396.224    
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.98927  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.98397, Max=   1.03285
;
_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 0.0030 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0504
_pd_proc_ls_prof_wR_expected     0.0222
_pd_proc_ls_prof_wR_factor       0.0657
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.02
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_restraints     17
_refine_ls_R_Fsqd_factor         0.03556
_refine_ls_shift/su_max          0.41
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        0.940
_reflns_d_resolution_low         5.866
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_total             630
_cod_data_source_file            cg900943x_si_002.cif
_cod_data_source_block           '[Cu(HPAA)}'
_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 2.4.2 from 2011-04-26 (28
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 2.4.2 from 2011-04-26 (22 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        999.133(29)
_cod_database_code               4502308