The polar phase of Li~2~Ge~4~O~9~ at 298, 150 and 90K
Redhammer, Günther J.; Tippelt, Gerold; Acta Crystallographica Section C 69 (2013) 1091–1095; doi:10.1107/S0108270113025110

data_2019177
_publ_section_title
;
 The polar phase of Li~2~Ge~4~O~9~ at 298, 150 and 90K
;
_journal_coeditor_code           KU3106
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1091
_journal_page_last               1095
_journal_paper_doi               10.1107/S0108270113025110
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Li2 Ge4 O9'
_chemical_formula_moiety         'Ge4 O9, 2(Li)'
_chemical_formula_sum            'Ge4 Li2 O9'
_chemical_formula_weight         448.24
_chemical_name_systematic
;
Dilithium tetragermanate
;
_space_group_IT_number           29
_space_group_name_Hall           'P -2ac 2a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac 2a'
_symmetry_space_group_name_H-M   'P 21 c a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.31165(9)
_cell_length_b                   4.62854(5)
_cell_length_c                   15.81663(16)
_cell_measurement_temperature    298(2)
_cell_volume                     681.686(12)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method
'rotation, \w scans at four different \f positions'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19496
_diffrn_reflns_theta_full        36.47
_diffrn_reflns_theta_max         36.47
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    17.496
_exptl_absorpt_correction_T_max  0.285
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.708
_refine_diff_density_min         -1.042
_refine_ls_abs_structure_details
'Flack (1983), <b>with how many Friedel pairs?</b>'
_refine_ls_abs_structure_Flack   0.357(11)
_refine_ls_extinction_coef       0.0056(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.0560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                3036
_reflns_number_total             3223
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3106.cif
_cod_data_source_block           laz1_298K_tr
_cod_original_cell_volume        681.687(19)
_cod_database_code               2019177