Synthesis and Characterization of a New Bisphosphonic Acid and Several Metal Hybrids Derivatives
M. Mar Gómez-Alcántara; Aurelio Cabeza; María Martínez-Lara; Miguel A. G. Aranda; Rafael Suau; Nattamai Bhuvanesh; Abraham Clearfield; Inorganic Chemistry 43 (2004) 5283–5293; doi:10.1021/ic049453l

data_4311827
_publ_section_title
;
 Synthesis and Characterization of a New Bisphosphonic Acid and Several
 Metal Hybrids Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5283
_journal_page_last               5293
_journal_paper_doi               10.1021/ic049453l
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 Cu2 O7 P2'
_chemical_formula_weight         445.17
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_author_name               M._A._G._Aranda
_audit_creation_date             2004-04-02T12:25
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2004-04-02T12:25  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            4
_cell_length_a                   8.1012(5)
_cell_length_b                   5.31093(31)
_cell_length_c                   29.2595(16)
_cell_volume                     1258.89(13)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.58
_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_block_id
2004-04-02T12:25|Cu2P2O7C12H8|M._A._G._Aranda|Siemens_D-5000
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        80.0
_pd_meas_2theta_range_min        10.0
_pd_phase_name                   CU2P2O7C12H8
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        79.83662
_pd_proc_2theta_range_min        9.83663
_pd_proc_info_datetime           2004-04-02T12:25:43
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 25 terms.
 Linear interpolation
      1:   -66.2369     2:    13.5981     3:    18.1077     4:   -69.4345    
      5:    8.80567     6:   -84.7005     7:   -161.325     8:   -112.406    
      9:   -251.825    10:   -62.8086    11:   -65.6470    12:   -19.6111    
     13:   -88.0207    14:   -75.3726    15:   -47.1566    16:   -76.6041    
     17:   -43.4824    18:   -70.6676    19:   -47.9289    20:   -72.6048    
     21:   -51.8868    22:   -73.2733    23:   -99.9090    24:   -84.1104    
     25:   -55.5251    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.84940  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.78281, Max=   1.63188
;
_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 0.0050 times the peak
   Aniso. broadening axis   1.0   0.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0236
_pd_proc_ls_prof_wR_expected     0.0198
_pd_proc_ls_prof_wR_factor       0.0300
_refine_ls_goodness_of_fit_all   1.76
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_restraints     31
_refine_ls_R_Fsqd_factor         0.06450
_refine_ls_shift/su_max          0.41
_refine_ls_shift/su_mean         0.02
_cod_data_source_file            ic049453lrom20040428_052145.cif
_cod_data_source_block           Cu2P2O7C12H8_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (43
times).

'_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 (36 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1258.88879
_cod_database_code               4311827
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000