Cs~3~ScCl~6~
Ward, Matthew D.; Ibers, James A.; Acta Crystallographica Section E 70 (2014) i25–; doi:10.1107/S1600536814009799

data_2239521
_publ_section_title
;
 Cs~3~ScCl~6~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i25
_journal_paper_doi               10.1107/S1600536814009799
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Cs3 Sc Cl6'
_chemical_formula_moiety         'Cl6 Cs3 Sc'
_chemical_formula_sum            'Cl6 Cs3 Sc'
_chemical_formula_weight         656.39
_chemical_name_systematic
;
Tricaesium scandium(III) hexachloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 100.0060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.3310(5)
_cell_length_b                   7.9632(2)
_cell_length_c                   12.7085(3)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.31
_cell_measurement_theta_min      3.06
_cell_volume                     2624.17(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2013)'
_computing_publication_material  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30195
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.372
_diffrn_reflns_theta_min         1.571
_exptl_absorpt_coefficient_mu    9.929
_exptl_absorpt_correction_T_max  0.4383
_exptl_absorpt_correction_T_min  0.3409
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.323
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         6379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.0114Fo^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                5631
_reflns_number_total             6379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5022sup1.cf
_cod_data_source_block           I
_cod_database_code               2239521
_cod_database_fobs_code          2239521
_shelx_hkl_checksum              45197
_shelx_res_checksum              42043
_shelxl_version_number           201.4