Crystal Growth of Tl4CdI6: A Wide Band Gap Semiconductor for Hard Radiation Detection
Wang, Shichao; Liu, Zhifu; Peters, John A.; Sebastian, Maria; Nguyen, Sandy L.; Malliakas, Christos D.; Stoumpos, Constantinos C.; Im, Jino; Freeman, Arthur J.; Wessels, Bruce W.; Kanatzidis, Mercouri G.; Crystal Growth & Design 14 (2014) 2401–; doi:10.1021/cg5001446

data_4510234
_publ_section_title
;
 Crystal Growth of Tl4CdI6: A Wide Band Gap Semiconductor for Hard
 Radiation Detection
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2401
_journal_paper_doi               10.1021/cg5001446
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'Cd I6 Tl4'
_chemical_formula_weight         1691.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2288(4)
_cell_length_b                   9.2288(4)
_cell_length_c                   9.6054(6)
_cell_measurement_temperature    293(2)
_cell_volume                     818.10(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7152
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    51.818
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.24
_refine_ls_extinction_coef       0.00175(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.4646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                533
_reflns_number_total             591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5001446_si_002.cif
_cod_data_source_block           Tl4CdI6_Red
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Tetragonal' changed to
'tetragonal' according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4510233--4510235.cif.
;
_cod_database_code               4510234