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_4500531
_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            'C2 Ca Li O6 P'
_chemical_formula_weight         198.01
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2010-10-05T12:54
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-10-05T12:54  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.4396(16)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.11879(25)
_cell_length_b                   8.59360(19)
_cell_length_c                   6.07574(16)
_cell_measurement_temperature    293
_cell_volume                     527.85(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_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
2010-10-05T12:54|CALIHPAA_CAP05|CaLiHPAA_cap05|X'pert
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.9904
_pd_meas_2theta_range_min        4.0084
_pd_phase_name                   CaLiHPAA_cap05
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        99.99256
_pd_proc_2theta_range_min        4.01056
_pd_proc_info_datetime           2010-10-05T12:54:00
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    407.761     2:   -325.821     3:    109.591     4:    3.37962    
      5:   -28.9206     6:    3.67619     7:    25.5361     8:   -21.6719    
      9:   -1.31311    10:    13.2466    11:   -16.3738    12:    4.78140    
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.99410  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.99107, Max=   1.01810
;
_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     0.0455
_pd_proc_ls_prof_wR_factor       0.0659
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.48
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_restraints     23
_refine_ls_R_Fsqd_factor         0.08546
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.03
_reflns_d_resolution_high        1.006
_reflns_d_resolution_low         6.548
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             539
_cod_data_source_file            cg101652e_si_002.cif
_cod_data_source_block           CaLi(HPA)
_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 (67
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 (90 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        527.848(24)
_cod_database_code               4500531