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_4131435
_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         Cs4SnP4Se12
_chemical_formula_sum            'Cs4 P4 Se12 Sn'
_chemical_formula_weight         1721.73
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_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            3
_cell_length_a                   7.8083(11)
_cell_length_b                   7.8083(11)
_cell_length_c                   37.905(8)
_cell_measurement_reflns_used    5141
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      1.61
_cell_volume                     2001.4(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            5141
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    22.932
_exptl_absorpt_correction_T_max  0.7356
_exptl_absorpt_correction_T_min  0.3512
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2214
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         942
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+50.7370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                638
_reflns_number_total             942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b05423_si_002.cif
_cod_data_source_block           Cs4SnP4Se12
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4131435