Selective Synthesis and Derivatization of Germasilicon Hydrides.
Stueger, Harald; Christopoulos, Viktor; Temmel, Andrea; Haas, Michael; Fischer, Roland; Torvisco, Ana; Wunnicke, Odo; Traut, Stephan; Martens, Susanne; Inorganic chemistry 55 (2016) 4034–4038; doi:10.1021/acs.inorgchem.6b00349

data_4347563
_publ_section_title
;
 Selective Synthesis and Derivatization of Germasilicon Hydrides.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4034
_journal_page_last               4038
_journal_paper_doi               10.1021/acs.inorgchem.6b00349
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C36 H36 Ge2 Si3'
_chemical_formula_sum            'C36 H36 Ge2 Si3'
_chemical_formula_weight         698.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-17 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 112.2960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0813(8)
_cell_length_b                   10.3595(4)
_cell_length_c                   18.0204(7)
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.31
_cell_volume                     3468.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            145873
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.229
_diffrn_reflns_theta_min         2.753
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         13256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+1.7348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11380
_reflns_number_total             13256
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {ba9d41a1-8255-491d-a529-7b9fd332d10e}
_cod_data_source_file            ic6b00349_si_002.cif
_cod_data_source_block           AT491_a_(compound_6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347563
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.850
_shelx_res_checksum              97582
_shelx_hkl_checksum              88020