New Layered Tin(II) Thiophosphates ASnPS4 (A = K, Rb, Cs): Synthesis, Structure, Glass Formation, and the Modulated CsSnPS4
Santanu Banerjee; Christos D. Malliakas; Mercouri G. Kanatzidis; Inorganic Chemistry 51 (2012) 11562–11573; doi:10.1021/ic301456m

data_4331460
_publ_contact_author_address
;
   Department of Chemistry
     2145 Sheridan Road
   Northwestern University
   Evanston, IL 60208-3113
           USA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_fax         847-491-5937
_publ_contact_author_name        'Mercouri G. Kanatzidis'
_publ_contact_author_phone       847-467-1541
_publ_section_title
;
New Layered Tin(II) Thiophosphates ASnPS4 (A = K, Rb, Cs): Synthesis,
Structure, Glass Formation, and the Modulated CsSnPS4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11562
_journal_page_last               11573
_journal_paper_doi               10.1021/ic301456m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Cs P S4 Sn'
_chemical_formula_weight         410.8
_space_group_ssg_name            P21/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_audit_creation_method           'Jana2006 Version : 30/11/2009'
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2031(5)
_cell_length_b                   6.8416(5)
_cell_length_c                   18.0468(14)
_cell_measurement_reflns_used    18166
_cell_measurement_temperature    100.0(3)
_cell_modulation_dimension       1
_cell_volume                     765.89(10)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      100.0(3)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.96
_exptl_absorpt_coefficient_mu    9.207
_exptl_absorpt_correction_T_max  0.6363
_exptl_absorpt_correction_T_min  0.3583
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    3.5617
_exptl_crystal_description       Rod
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         7.67
_refine_diff_density_min         -4.85
_refine_ls_extinction_coef       400(30)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.78
_refine_ls_goodness_of_fit_ref   1.45
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_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.0274
_refine_ls_shift/su_mean         0.0042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                5097
_reflns_number_total             9352
_reflns_threshold_expression     I>3\s(I)
_cod_original_formula_sum        'Cs1 P1 S4 Sn1'
_cod_database_code               4331460
_[local]_bilbao_database_code    7682EhswuI