Synthesis and Crystal Structure of Ae2LiInGe2 (Ae = Ca, Sr): New Zintl Phases with a Layered Silicate-like Network
Jiang-Gao Mao; Zhihong Xu; Arnold M. Guloy; Inorganic Chemistry 40 (2001) 4472–4477; doi:10.1021/ic0103805

data_4320128
_publ_section_title
;
 Synthesis and Crystal Structure of Ae2LiInGe2 (Ae = Ca, Sr): New Zintl
 Phases with a Layered Silicate-like Network
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4472
_journal_page_last               4477
_journal_paper_doi               10.1021/ic0103805
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Ca2 Ge2 In Li'
_chemical_formula_weight         347.10
_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                   7.2512(7)
_cell_length_b                   4.4380(5)
_cell_length_c                   16.9018(17)
_cell_measurement_reflns_used    2256
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.38
_cell_measurement_theta_min      2.41
_cell_volume                     543.91(10)
_computing_cell_refinement       'Siemens SMART software (Siemens, 1996)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Siemens SAINT software (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2696
_diffrn_reflns_theta_full        24.38
_diffrn_reflns_theta_max         24.38
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        1.0
_exptl_absorpt_coefficient_mu    16.894
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'gold-flecked gray'
_exptl_crystal_density_diffrn    4.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0219(9)
_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   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+5.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                492
_reflns_number_total             571
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic0103805_1.cif
_cod_data_source_block           Ca2LiInGe2
_cod_database_code               4320128