Panoramic Synthesis as an Effective Materials Discovery Tool: The System Cs/Sn/P/Se as a Test Case.
Haynes, Alyssa S.; Stoumpos, Constantinos C.; Chen, Haijie; Chica, Daniel; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 139 (2017) 10814–10821; doi:10.1021/jacs.7b05423

data_4131437
_publ_section_title
;
 Panoramic Synthesis as an Effective Materials Discovery Tool: The System
 Cs/Sn/P/Se as a Test Case.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10814
_journal_page_last               10821
_journal_paper_doi               10.1021/jacs.7b05423
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         Cs4Sn5P4Se20
_chemical_formula_sum            'Cs4 P4 Se20 Sn5'
_chemical_formula_weight         2828.17
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   7.6953(11)
_cell_length_b                   7.6953(11)
_cell_length_c                   18.797(4)
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.17
_cell_volume                     964.0(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       rotation
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9435
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    25.966
_exptl_absorpt_correction_T_max  0.3272
_exptl_absorpt_correction_T_min  0.0874
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.942
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.00111(16)
_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   1.238
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0307P)^2^+5.4345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                961
_reflns_number_total             1058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b05423_si_002.cif
_cod_data_source_block           Cs4Sn5P4Se20
_cod_original_sg_symbol_H-M      P-3m1
_cod_database_code               4131437