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_4320129
_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            'Ge2 In Li Sr2'
_chemical_formula_weight         442.18
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5033(8)
_cell_length_b                   4.6194(5)
_cell_length_c                   17.473(2)
_cell_measurement_reflns_used    2022
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.33
_cell_volume                     605.63(12)
_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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       '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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3295
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        1.0
_diffrn_standards_number         1K
_exptl_absorpt_coefficient_mu    30.906
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.850
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.202
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_obs          0.0270
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+8.6750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0660
_refine_ls_wR_factor_obs         0.0546
_reflns_number_observed          617
_reflns_number_total             797
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ic0103805_2.cif
_cod_data_source_block           sr2liinge2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+8.6750P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+8.6750P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        605.61(11)
_cod_database_code               4320129