M2Ba2Sn6 (M =Yb, Ca): Metallic Zintl Phases with a Novel Tin Chain Substructure
Ming-Hui Ge; John D. Corbett; Inorganic Chemistry 46 (2007) 4138–4144; doi:10.1021/ic070042p

data_4308071
_publ_section_title
;
M2Ba2Sn6 (M =Yb, Ca): Metallic Zintl Phases with a Novel Tin Chain
Substructure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4138
_journal_page_last               4144
_journal_paper_doi               10.1021/ic070042p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         CaBaSn3
_chemical_formula_sum            'Ba2 Ca2 Sn6'
_chemical_formula_weight         1066.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.912(3)
_cell_length_b                   9.4974(19)
_cell_length_c                   17.184(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.37
_cell_volume                     2596.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7744
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    18.033
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    5.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Brittle,air-sensitive
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       0.000061(11)
_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   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0047P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                1359
_reflns_number_total             1597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070042p-file002.cif
_cod_data_source_block           Ca2Ba2Sn6
_cod_original_cell_volume        2597.0(9)
_cod_original_formula_sum        'Ca2 Ba2 Sn6'
_cod_database_code               4308071