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_4345436
_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 Pr P2 S6'
_chemical_formula_sum            'Na P2 Pr S6'
_chemical_formula_weight         418.20
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_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                 111.55
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6056(4)
_cell_length_b                   7.3991(2)
_cell_length_c                   11.1533(4)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.80
_cell_measurement_theta_min      3.18
_cell_volume                     890.80(5)
_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 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13695
_diffrn_reflns_theta_full        34.98
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         1.89
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.197
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.325
_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            green
_exptl_crystal_density_diffrn    3.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.0006(2)
_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   1.117
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         3751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.7775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                3665
_reflns_number_total             3751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02052_si_008.cif
_cod_data_source_block           lot13x
_cod_original_cell_volume        890.77(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4345436
_shelx_estimated_absorpt_t_min   0.3922
_shelx_estimated_absorpt_t_max   0.7148