Introducing Stereogenic Centers to Group XIV Metallatranes.
Glowacki, Britta; Lutter, Michael; Alnasr, Hazem; Seymen, Rana; Hiller, Wolf; Jurkschat, Klaus; Inorganic chemistry  (2017) –; doi:10.1021/acs.inorgchem.6b03126

data_4345666
_publ_section_title
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 Introducing Stereogenic Centers to Group XIV Metallatranes.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b03126
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C10 H20 Br Ge N O3'
_chemical_formula_weight         354.77
_chemical_melting_point          518
_chemical_name_systematic
;
1-Bromido-(2,8,9-trioxa-5-aza-3,3,6,6-tetramethyl-1-germatricyclo[3.3.3.01,5]undecane)
;
_space_group_crystal_system      orthorhombic
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'CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55''
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'CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55''
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.180
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_refine_ls_abs_structure_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.26(3)
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_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0931P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2679
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03126_si_002.cif
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_shelx_estimated_absorpt_t_min   0.440
_shelx_estimated_absorpt_t_max   0.469
_shelx_res_checksum              19220
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