A functionalized Ge3-compound with a dual character of the central germanium atom
Yan Li; Kartik Chandra Mondal; Jens Lubben; Hongping Zhu; Birger Dittrich; Indu Purushothaman; Pattiyil Parameswaran; Herbert W. Roesky; Chem.Commun. 50 (2014) 2986–; doi:10.1039/c3cc49635j

data_7112084
_publ_section_title
;
 A functionalized Ge3-compound with a dual character of the central
 germanium atom
;
_journal_name_full               Chem.Commun.
_journal_page_first              2986
_journal_paper_doi               10.1039/c3cc49635j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C16.67 H25.67 Ge N1.67'
_chemical_formula_weight         321.98
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   13.320(3)
_cell_length_b                   17.510(4)
_cell_length_c                   21.950(4)
_cell_measurement_temperature    120(2)
_cell_volume                     5119.5(19)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72068
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         24.430
_diffrn_reflns_theta_min         1.297
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.7244
_exptl_absorpt_correction_T_min  0.6979
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             2032
_refine_diff_density_max         1.982
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 5417 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.041(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         12507
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+1.2849P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                12205
_reflns_number_total             12507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc49635j.txt
_cod_data_source_block           sad
_cod_original_cell_volume        5119.5(18)
_cod_database_code               7112084
_shelxl_version_number           2012-9
_shelx_res_checksum              73963
_shelx_hkl_checksum              19363