Syntheses, structures, physical and electronic properties of quaternary semiconductors: Cs[RE9Cd4Se18] (RE = Tb-Tm).
Lin, Hua; Chen, Hong; Liu, Peng-Fei; Yu, Ju-Song; Zheng, Yu-Jun; Ali, Khan Muhammad; Chen, Ling; Wu, Li-Ming; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5775–5782; doi:10.1039/c6dt00193a

data_7038424
_publ_section_title
;
 Syntheses, structures, physical and electronic properties of quaternary
 semiconductors: Cs[RE9Cd4Se18] (RE = Tb-Tm).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5775
_journal_page_last               5782
_journal_paper_doi               10.1039/c6dt00193a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'Cd4 Cs Se18 Tm9'
_chemical_formula_sum            'Cd4 Cs Se18 Tm9'
_chemical_formula_weight         3524.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-29 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   17.489(6)
_cell_length_b                   17.489(6)
_cell_length_c                   9.765(5)
_cell_measurement_reflns_used    2814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.4043
_cell_volume                     2586.6(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5287
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    45.325
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2124
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    6.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.1250
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1100
_refine_diff_density_max         3.169
_refine_diff_density_min         -2.556
_refine_diff_density_rms         0.444
_refine_ls_extinction_coef       0.00097(13)
_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   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                931
_reflns_number_total             975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00193a1.cif
_cod_data_source_block           CsTm9Cd4Se18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038420--7038424.cif.
;
_cod_original_cell_volume        2586.5(19)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7038424