“Oxide Route” for the Preparation of Mercury(II) N-Heterocyclic Carbene Complexes
Pelz, Simon; Mohr, Fabian; Organometallics 30 (2011) 383–; doi:10.1021/om101154z

data_4064145
_publ_section_title
;
 &#x201C;Oxide Route&#x201D; for the Preparation of Mercury(II)
 N-Heterocyclic Carbene Complexes
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              383
_journal_paper_doi               10.1021/om101154z
_journal_volume                  30
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C21 H24 Cl2 Hg N2'
_chemical_formula_sum            'C21 H24 Cl2 Hg N2'
_chemical_formula_weight         575.91
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-12-02
_audit_creation_method
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  Olex2 1.1-alpha
  (compiled Oct 27 2010 19:41:35, GUI svn.r3319)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.253(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9365(4)
_cell_length_b                   15.8303(7)
_cell_length_c                   8.5548(4)
_cell_measurement_reflns_used    3512
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2310
_cell_measurement_theta_min      3.2441
_cell_volume                     1060.82(9)
_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)
;
_computing_data_reduction
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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)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details
;
  1 omega  -49.00    0.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9787  -37.0000   60.0000 49

  2 omega  -45.00   51.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6975   37.0000    0.0000 96

  3 omega  -58.00  -32.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  179.0000  -60.0000 26

  4 omega  -75.00  -37.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  179.0000   30.0000 38

  5 omega  -96.00  -67.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  179.0000  -90.0000 29
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0337950000
_diffrn_orient_matrix_UB_12      -0.0415496000
_diffrn_orient_matrix_UB_13      0.0030226000
_diffrn_orient_matrix_UB_21      0.0197418000
_diffrn_orient_matrix_UB_22      0.0051404000
_diffrn_orient_matrix_UB_23      -0.0774195000
_diffrn_orient_matrix_UB_31      0.0817030000
_diffrn_orient_matrix_UB_32      0.0159355000
_diffrn_orient_matrix_UB_33      0.0323967000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5046
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    7.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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_primary    colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.238(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                3075
_reflns_number_total             3480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101154z_si_001.cif
_cod_data_source_block           sp3_2
_cod_database_code               4064145
_chemical_oxdiff_formula         C21H24N2Cl2Hg1
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32