Crystal structure and thermal expansion of a CsCe2Cl7 scintillator
Zhuravleva, M.; Lindsey, A.; Chakoumakos, B.C.; Custelcean, R.; Meilleur, F.; Hughes, R.W.; Kriven, W.M.; Melcher, C.L.; Journal of Solid State Chemistry 227 (2015) 142–149; doi:10.1016/j.jssc.2015.03.032

data_1561914
_publ_section_title
;
 Crystal structure and thermal expansion of a CsCe2Cl7 scintillator
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              142
_journal_page_last               149
_journal_paper_doi               10.1016/j.jssc.2015.03.032
_journal_volume                  227
_journal_year                    2015
_chemical_formula_sum            'Ce8 Cl28 Cs4'
_chemical_formula_weight         2645.20
_chemical_name_common            CsCe2Cl7
_space_group_IT_number           14
_space_group_name_Hall           '-P 2bc'
_space_group_name_H-M_alt        'P 1 1 21/b'
_symmetry_cell_setting           P1121/b
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                119.87(2)
_cell_formula_units_Z            4
_cell_length_a                   19.3520(10)
_cell_length_b                   19.3520(10)
_cell_length_c                   14.8380(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4818.6(11)
_computing_molecular_graphics    'VESTA (Momma and Isumi, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.557
_diffrn_measured_fraction_theta_max 0.557
_diffrn_measurement_device_type  'Bruker PLATFORM three-circle diffractometer'
_diffrn_measurement_method       '4K APEX CCD detector'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13543
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    11.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.347
_refine_diff_density_min         -6.017
_refine_diff_density_rms         0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0000P)^2^+329.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                4368
_reflns_number_total             5092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-227-142.cif
_cod_data_source_block           1
_cod_original_cell_volume        4818.6(5)
_cod_database_code               1561914