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_4345435
_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         'Na Lu P2 S6'
_chemical_formula_sum            'Lu Na P2 S6'
_chemical_formula_weight         452.26
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.2320(10)
_cell_angle_beta                 87.6330(10)
_cell_angle_gamma                88.2870(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8185(3)
_cell_length_b                   7.0241(3)
_cell_length_c                   9.1370(4)
_cell_measurement_reflns_used    5954
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      2.23
_cell_volume                     436.55(3)
_computing_cell_refinement       'Bruker Suite (Bruker AXS, 2013)'
_computing_data_collection       'Bruker Suite (Bruker AXS, 2013)'
_computing_data_reduction        'Bruker Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'SMART APEX I, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6955
_diffrn_reflns_theta_full        35.03
_diffrn_reflns_theta_max         35.03
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    13.070
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Sheldrick, G. M. (2014) SADABS - Bruker AXS area detector scaling and 
absorption, version 2014/3, University of G\"ottingen. Germany. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.784
_refine_diff_density_min         -2.765
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       0.0142(7)
_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   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         3567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.4751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                3520
_reflns_number_total             3567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02052_si_007.cif
_cod_data_source_block           lot18_0m
_cod_database_code               4345435
_shelx_estimated_absorpt_t_min   0.1111
_shelx_estimated_absorpt_t_max   0.3548