Synthesis, Characterization, and X-ray Attenuation Properties of Ultrasmall BiOI Nanoparticles: Toward Renal Clearable Particulate CT Contrast Agents.
Kandanapitiye, Murthi S.; Gao, Min; Molter, Joseph; Flask, Chris A.; Huang, Songping D.; Inorganic chemistry 53 (2014) 10189–10194; doi:10.1021/ic5011709

data_4341500
_publ_section_title
;
 Synthesis, Characterization, and X-ray Attenuation Properties of
 Ultrasmall BiOI Nanoparticles: Toward Renal Clearable Particulate CT
 Contrast Agents.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10189
_journal_page_last               10194
_journal_paper_doi               10.1021/ic5011709
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Bi O I'
_chemical_formula_sum            'Bi I O'
_chemical_formula_weight         351.88
_chemical_name_common            'Bismuth oxide iodide'
_chemical_name_systematic        'Bismuth oxide iodide'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_audit_creation_date             2011-04-27T23:49
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2011-04-27T23:49  Initial CIF as created by GSAS2CIF

2011-04-28 # Formatted by publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.99399(4)
_cell_length_b                   3.99399
_cell_length_c                   9.15486(8)
_cell_measurement_temperature    295
_cell_volume                     146.0379(19)
_computing_data_collection       'XRD commander'
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_detector                 PSD
_diffrn_detector_type            LynxEye
_diffrn_measurement_device_type  'D8 Advance powder diffractometer'
_diffrn_radiation_monochromator  'Ni beta-filter'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_source                   'sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              x-ray
_exptl_absorpt_correction_T_max  0.98355
_exptl_absorpt_correction_T_min  0.43084
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.44522E-01    0.83729E-01
Correction is refined.
;
_exptl_crystal_density_diffrn    8.002
_exptl_crystal_F_000             288
_pd_block_id
2011-04-27T23:49|SP31SPIN_FINAL!|Peter_Zavalij|D8_Advance_LynxEye
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  red-orange
_pd_char_particle_morphology     plate-like
_pd_instr_location
' X-ray Crystallographic Center, University of Maryland, College Park, MD'
_pd_meas_2theta_range_inc        0.01578
_pd_meas_2theta_range_max        109.07313
_pd_meas_2theta_range_min        7.0024
_pd_meas_number_of_points        6471
_pd_meas_scan_method             step
_pd_phase_name                   BIOI1941.CIF
_pd_proc_2theta_range_inc        0.01578
_pd_proc_2theta_range_max        109.07313
_pd_proc_2theta_range_min        7.0024
_pd_proc_info_datetime           2011-04-27T23:49:22
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 28 terms.
 Shifted Chebyshev function of 1st kind
      1:    1804.56     2:   -2452.07     3:    2042.20     4:   -1526.98    
      5:    1122.98     6:   -775.802     7:    515.137     8:   -306.069    
      9:    147.092    10:   -37.5103    11:   -30.4191    12:    44.8284    
     13:   -48.5569    14:    32.2179    15:   -16.3776    16:    6.52489    
     17:    14.5944    18:   -21.5767    19:    21.4032    20:   -15.3319    
     21:   -1.01194    22:    18.4111    23:   -21.0108    24:    23.7769    
     25:   -14.6225    26:    23.7457    27:   -17.6959    28:    14.5560    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.64143  h= 0  k= 0  l= 1
 Prefered orientation correction range: Min=   0.4097, Max=   5.3361
;
_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        0.0270
_pd_proc_ls_prof_wR_expected     0.0258
_pd_proc_ls_prof_wR_factor       0.0357
_pd_proc_number_of_points        6471
_pd_spec_mounting                'plastic sample holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   disk
_pd_spec_size_axial              12
_pd_spec_size_equat              12
_pd_spec_size_thick              0.2
_refine_ls_goodness_of_fit_all   1.39
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.0158
_refine_ls_R_I_factor            0.0158
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.957
_reflns_d_resolution_low         9.155
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             148
_cod_data_source_file            ic5011709_si_002.cif
_cod_data_source_block           SP31SPIN_FINAL!_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (16
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (40
times).

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        146.038(3)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4341500