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_4500529
_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 O9 P'
_chemical_formula_weight         239.07
_chemical_name_systematic        ' ?'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2bc 2a'
_symmetry_space_group_name_H-M   'P 21 n b'
_audit_creation_date             2010-10-05T13:09
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-10-05T13:09  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                   12.04226(17)
_cell_length_b                   23.22101(29)
_cell_length_c                   5.81899(15)
_cell_measurement_temperature    293
_cell_volume                     1627.18(5)
_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                     2010-10-05T13:09|CAHPAA|CaHPAA|X'spert
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.9834
_pd_meas_2theta_range_min        5.0044
_pd_phase_name                   CaHPAA
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        99.93314
_pd_proc_2theta_range_min        4.95414
_pd_proc_info_datetime           2010-10-05T13:09:41
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 20 terms.
 Linear interpolation
      1:    1987.82     2:    1329.39     3:    734.405     4:    499.611    
      5:    365.565     6:    272.080     7:    298.479     8:    283.891    
      9:    174.033    10:    165.431    11:    166.413    12:    139.185    
     13:    166.918    14:    125.937    15:    139.616    16:    144.251    
     17:    141.491    18:    137.884    19:    149.174    20:    140.528    
;
_pd_proc_ls_peak_cutoff          0.00200
_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 0.0020 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0803
_pd_proc_ls_prof_wR_expected     0.0372
_pd_proc_ls_prof_wR_factor       0.1148
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.16
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_restraints     38
_refine_ls_R_Fsqd_factor         0.09240
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.04
_reflns_d_resolution_high        1.007
_reflns_d_resolution_low         11.611
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_total             884
_cod_data_source_file            cg101652e_si_002.cif
_cod_data_source_block           Ca(H1HPA).3H2O
_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 (74
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 (77 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1627.19(6)
_cod_database_code               4500529