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_4321106
_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            'Ba Li0.93 Mg0.08 Si2'
_chemical_formula_weight         201.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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            4
_cell_length_a                   7.2592(5)
_cell_length_b                   4.6136(3)
_cell_length_c                   11.6908(8)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      14.07
_cell_volume                     391.54(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'SMART PLATFORM, CCD Detector'
_diffrn_measurement_method       '\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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3813
_diffrn_reflns_theta_full        32.95
_diffrn_reflns_theta_max         32.95
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    10.507
_exptl_absorpt_correction_T_max  0.4197
_exptl_absorpt_correction_T_min  0.2277
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
'Program Sadabs, G. Sheldrick, 1997, G\"ottingen'
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    3.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       disc
_exptl_crystal_F_000             351
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.103
_refine_diff_density_min         -2.299
_refine_diff_density_rms         0.461
_refine_ls_extinction_coef       0.0237(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0180P)^2^+0.2012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                706
_reflns_number_total             762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991299t_2.cif
_cod_data_source_block           balimgsi2
_cod_database_code               4321106