Structural Stability Diagram of ALnP2S6 Compounds (A = Na, K, Rb, Cs; Ln = Lanthanide).
Schoop, Leslie M.; Eger, Roland; Kremer, Reinhard K.; Kuhn, Alexander; Nuss, Jürgen; Lotsch, Bettina V.; Inorganic chemistry 56 (2017) 1121–1131; doi:10.1021/acs.inorgchem.6b02052

data_4345007
_publ_section_title
;
 Structural Stability Diagram of ALnP2S6 Compounds (A = Na, K, Rb, Cs; Ln
 = Lanthanide).
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1121
_journal_page_last               1131
_journal_paper_doi               10.1021/acs.inorgchem.6b02052
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         CsCeP2S6
_chemical_formula_sum            'Ce Cs P2 S6'
_chemical_formula_weight         527.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.686(3)
_cell_length_b                   7.4950(15)
_cell_length_c                   11.485(2)
_cell_measurement_reflns_used    13685
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      58.45
_cell_measurement_theta_min      6.40
_cell_volume                     1043.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'STOE IPDS II'
_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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9492
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    9.237
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
; 
Sheldrick, G. M. (2014) XPREP - Bruker AXS Reciprocal space exploration, 
version 2014/2, University of G\"ottingen. Germany. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.749
_refine_diff_density_min         -3.827
_refine_diff_density_rms         0.403
_refine_ls_extinction_coef       0.0009(3)
_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   0.985
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0721P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                1941
_reflns_number_total             2617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02052_si_002.cif
_cod_data_source_block           cscep2s6-1_abs
_cod_depositor_comments          'Adding full bibliography for 4345007.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4345007