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_4131436
_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_sum            'Cs2 P2 Se6 Sn'
_chemical_formula_weight         920.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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'
_audit_creation_method           'Jana2006 Version : 15/03/2013'
_cell_angle_alpha                90
_cell_angle_beta                 94.529(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2296(14)
_cell_length_b                   12.9904(11)
_cell_length_c                   10.9495(15)
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2
_cell_volume                     1450.5(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond3.1 (Putz, 2005)'
_computing_structure_refinement  'Jana2006 (Palatinus, 2006)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       rotation
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11524
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    21.937
_exptl_absorpt_correction_T_max  0.4175
_exptl_absorpt_correction_T_min  0.0306
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.2126
_exptl_crystal_description       rod
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.9405
_exptl_crystal_size_mid          0.2731
_exptl_crystal_size_min          0.1115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.71
_refine_ls_goodness_of_fit_ref   3.17
_refine_ls_number_constraints    0
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.0449
_refine_ls_shift/su_mean         0.0034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                1857
_reflns_number_total             2625
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja7b05423_si_002.cif
_cod_data_source_block           Cs2SnP2Se6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Cs2 P2 Se6 Sn1'
_cod_database_code               4131436