Formation of Specific Configurations at Stereogenic Nitrogen Centers upon Their Coordination to Zinc and Mercury
Prisca K. Eckert; Viktoria H. Gessner; Michael Knorr; Carsten Strohmann; Inorganic Chemistry 51 (2012) 8516–8523; doi:10.1021/ic301089h

data_4329938
_publ_contact_author_address
;Anorganische Chemie
Technische Universit\"at Dortmund
Otto-Hahn-Stra\&se
44227 Dortmund
Germany
;
_publ_contact_author_email       carsten.strohmann@tu-dortmund.de
_publ_contact_author_fax         '0049 231 755 3807'
_publ_contact_author_name        'Strohmann, Carsten'
_publ_contact_author_phone       '0049 231 755 3813'
_publ_section_title
;
 Formation of Specific Configurations at Stereogenic Nitrogen Centers upon
 Their Coordination to Zinc and Mercury
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8516
_journal_page_last               8523
_journal_paper_doi               10.1021/ic301089h
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C10 H22 Br2 Hg N2'
_chemical_formula_sum            'C10 H22 Br2 Hg N2'
_chemical_formula_weight         530.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9374(6)
_cell_length_b                   11.5949(6)
_cell_length_c                   12.8313(6)
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_cell_measurement_temperature    173(2)
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_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
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        CrysAlisPro, Oxford Diffraction Ltd.,
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        (compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    15.792
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_exptl_absorpt_correction_T_min  0.1443
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;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_description       blocks
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.20
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_refine_diff_density_max         3.678
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.497
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                2384
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