Topological Relationships and Building Blocks in Zintl Phases of the Composition Ban+l(Mg,Li)2nSi2(n+l)
Steffen Wengert; Reinhard Nesper; Inorganic Chemistry 39 (2000) 2861–2865; doi:10.1021/ic991299t

data_4321105
_publ_contact_author
;
 Nesper, Reinhard
 Laboratory of Inorganic Chemistry,
 Universit\"atstr. 6
 CH-8092 Z\"urich,
 Switzerland
;
_publ_contact_author_email       nesper@inorg.chem.ethz.ch
_publ_contact_author_fax         41(1)6321090
_publ_contact_author_phone       41(1)6323069
_publ_section_title
;
 Topological Relationships and Building Blocks in Zintl Phases of the
 Composition Ban+l(Mg,Li)2nSi2(n+l)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2861
_journal_page_last               2865
_journal_paper_doi               10.1021/ic991299t
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Ba6 Li2.72 Mg5.28 Si12'
_chemical_formula_weight         1308.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 91.772(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.1197(11)
_cell_length_b                   4.5978(4)
_cell_length_c                   11.2910(9)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      16.7
_cell_volume                     628.88(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'STOE IPDS, one circle with image plate'
_diffrn_measurement_method       XX
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1832
_diffrn_reflns_theta_full        24.22
_diffrn_reflns_theta_max         24.22
_diffrn_reflns_theta_min         4.74
_exptl_absorpt_coefficient_mu    9.938
_exptl_absorpt_correction_T_max  0.8260
_exptl_absorpt_correction_T_min  0.4365
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
'Program Decay, STOE & Cie GMBH, 1996, Darmstadt'
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    3.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       disc
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       0.0109(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+6.7623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                505
_reflns_number_total             529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991299t_1.cif
_cod_data_source_block           ba6mg5li2si12
_cod_database_code               4321105