Common Structural Features in Calcium Hydroxyphosphonoacetates. A High-Throughput Screening
Colodrero, Rosario M. P.; Cabeza, Aurelio; Olivera-Pastor, Pascual; Papadaki, Maria; Rius, Jordi; Choquesillo-Lazarte, Duane; García-Ruiz, Juan M.; Demadis, Konstantinos D.; Aranda, Miguel A. G.; Crystal Growth & Design 11 (2011) 1713–; doi:10.1021/cg101652e

data_4500530
_publ_section_title
;
 Common Structural Features in Calcium Hydroxyphosphonoacetates. A
 High-Throughput Screening
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1713
_journal_paper_doi               10.1021/cg101652e
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C8 Ca5 O30 P4'
_chemical_formula_weight         900.35
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_date             2010-09-24T17:39
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-09-24T17:39  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.2400(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   29.7116(4)
_cell_length_b                   8.84842(9)
_cell_length_c                   11.31039(9)
_cell_measurement_temperature    293
_cell_volume                     2968.76(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.2998
_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                     2010-09-24T17:39|CAHPAA_KOH_ID31|cabeza|ID31
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        32.985001
_pd_meas_2theta_range_min        0.003
_pd_phase_name                   CaHPAA_1-1_4.3_KOH
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        32.980782
_pd_proc_2theta_range_min        -0.001219
_pd_proc_info_datetime           2010-09-24T17:39:44
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    548.181     2:    631.064     3:    543.978     4:    521.202    
      5:    551.516     6:    697.261     7:    628.751     8:    652.140    
      9:    599.263    10:    630.740    11:    510.838    12:    453.155    
     13:    474.920    14:    507.173    15:    496.411    16:    401.901    
     17:    409.098    18:    424.940    19:    423.734    20:    367.294    
     21:    411.332    22:    403.069    23:    412.906    24:    361.468    
     25:    418.730    26:    393.527    27:    396.679    28:    363.695    
     29:    381.139    30:    397.187    31:    353.716    32:    343.349    
     33:    359.751    34:    386.098    35:    344.437    36:    353.379    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.95187  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.92868, Max=   1.15948
;
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 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.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 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        0.0838
_pd_proc_ls_prof_wR_expected     0.0306
_pd_proc_ls_prof_wR_factor       0.1147
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.02
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_restraints     45
_refine_ls_R_Fsqd_factor         0.13181
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.864
_reflns_d_resolution_low         8.479
_reflns_limit_h_max              34
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_total             2423
_cod_data_source_file            cg101652e_si_002.cif
_cod_data_source_block           Ca5(H1HPA)2(HPA)2.6H2O
_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 (117
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 (163 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2968.75(7)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C8 Ca5 O30.00 P4'
_cod_database_code               4500530