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_4311829
_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 O7 P2 Zn'
_chemical_formula_weight         383.45
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21'
_audit_author_name               M._A._G._Aranda
_audit_creation_date             2004-04-02T12:10
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2004-04-02T12:10  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                91.946(7)
_cell_formula_units_Z            4
_cell_length_a                   9.4993(9)
_cell_length_b                   5.0445(5)
_cell_length_c                   29.1309(23)
_cell_volume                     1395.1(2)
_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
2004-04-02T12:10|ZNP2O7C12H10|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        14.0
_pd_phase_name                   ZnP2O7C12H10
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        79.89661
_pd_proc_2theta_range_min        13.89662
_pd_proc_info_datetime           2004-04-02T12:10:14
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    896.936     2:    1166.46     3:    602.190     4:    2113.86    
      5:    1667.67     6:    1520.29     7:    2015.86     8:    2170.05    
      9:    1608.14    10:    2059.98    11:    1372.44    12:    1348.31    
     13:    1443.67    14:    705.848    15:    1500.28    16:    468.680    
     17:    1257.88    18:    1087.77    19:    505.319    20:    841.664    
     21:    690.314    22:    741.909    23:    776.145    24:    602.775    
     25:    711.479    26:    750.480    27:    415.616    28:    450.688    
     29:    738.341    30:    745.809    31:    478.399    32:    568.069    
     33:    602.755    34:    441.833    35:    496.607    36:    484.914    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.94396  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.91727, Max=   1.18852
;
_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   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0829
_pd_proc_ls_prof_wR_expected     0.0226
_pd_proc_ls_prof_wR_factor       0.1045
_refine_ls_goodness_of_fit_all   4.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_restraints     115
_refine_ls_R_Fsqd_factor         0.10155
_refine_ls_shift/su_max          0.80
_refine_ls_shift/su_mean         0.10
_cod_data_source_file            ic049453lrom20040428_052344.cif
_cod_data_source_block           ZnP2O7C12H10_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 (86
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 (118 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1395.11633
_cod_database_code               4311829
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000