Synthesis, single-crystal structure, and optical absorption of Rb2Th7Se15
Koscielski, Lukasz A.; Pozzi, Eric A.; Van Duyne, Richard P.; Ibers, James A.; Journal of Solid State Chemistry 205 (2013) 1–4; doi:10.1016/j.jssc.2013.06.013

data_1562565
_publ_section_title
;
 Synthesis, single-crystal structure, and optical absorption of Rb2Th7Se15
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               4
_journal_paper_doi               10.1016/j.jssc.2013.06.013
_journal_volume                  205
_journal_year                    2013
_chemical_formula_moiety         'Rb2 Se15 Th7'
_chemical_formula_sum            'Rb2 Se15 Th7'
_chemical_formula_weight         2979.62
_chemical_name_common            'rubidium thorium selenide'
_chemical_name_systematic
; 
 dirubidium heptathorium(IV) pentakaidecaselenide 
;
_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_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2384(5)
_cell_length_b                   7.8625(2)
_cell_length_c                   21.7614(7)
_cell_measurement_reflns_used    15561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.06
_cell_measurement_theta_min      1.87
_cell_volume                     2607.16(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            64617
_diffrn_reflns_theta_full        41.06
_diffrn_reflns_theta_max         41.06
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    64.415
_exptl_absorpt_correction_T_max  0.1728
_exptl_absorpt_correction_T_min  0.0462
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    7.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4856
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.750
_refine_diff_density_min         -3.831
_refine_diff_density_rms         0.575
_refine_ls_extinction_coef       0.000114(5)
_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   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         15561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0167P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                11674
_reflns_number_total             15561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-205-1.cif
_cod_data_source_block           Rb2Th7Se15
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1562565