Porous Ge@C materials via twin polymerization of germanium(ii) salicyl alcoholates for Li-ion batteries
Kitschke, Philipp; Walter, Marc; Rüffer, Tobias; Seifert, Andreas; Speck, Florian; Seyller, Thomas; Spange, Stefan; Lang, Heinrich; Auer, Alexander A.; Kovalenko, Maksym V.; Mehring, Michael; Journal of Materials Chemistry A 4 (2016) 2705–; doi:10.1039/C5TA09891B

data_7236131
_publ_section_title
;
 Porous Ge@C materials via twin polymerization of germanium(ii) salicyl
 alcoholates for Li-ion batteries
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              2705
_journal_paper_doi               10.1039/C5TA09891B
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C16 H16 Ge2 O4'
_chemical_formula_sum            'C16 H16 Ge2 O4'
_chemical_formula_weight         417.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-11-23 deposited with the CCDC.
2016-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                78.607(11)
_cell_angle_beta                 81.131(14)
_cell_angle_gamma                89.160(11)
_cell_formula_units_Z            1
_cell_length_a                   5.0400(8)
_cell_length_b                   5.7142(6)
_cell_length_c                   13.393(2)
_cell_measurement_reflns_used    1095
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.7310
_cell_measurement_theta_min      4.0630
_cell_volume                     373.54(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0252138000
_diffrn_orient_matrix_UB_12      0.0027629000
_diffrn_orient_matrix_UB_13      0.0504175000
_diffrn_orient_matrix_UB_21      0.1318722000
_diffrn_orient_matrix_UB_22      0.0445043000
_diffrn_orient_matrix_UB_23      -0.0205620000
_diffrn_orient_matrix_UB_31      -0.0476196000
_diffrn_orient_matrix_UB_32      0.1185313000
_diffrn_orient_matrix_UB_33      -0.0050018000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1656
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         3.141
_exptl_absorpt_coefficient_mu    4.019
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       plate
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.4974
_exptl_crystal_size_mid          0.4881
_exptl_crystal_size_min          0.0897
_refine_diff_density_max         1.495
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1321P)^2^+2.0827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1558
_reflns_number_total             1656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ta09891b2.cif
_cod_data_source_block           shelx
_cod_database_code               7236131
_cell_oxdiff_twin_number         2
_diffrn_oxdiff_twin_integration_method simultaneous
_shelxl_version_number           2013-4
_shelx_res_checksum              83349