“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_4064144
_publ_section_title
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 &#x201C;Oxide Route&#x201D; for the Preparation of Mercury(II)
 N-Heterocyclic Carbene Complexes
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_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              383
_journal_paper_doi               10.1021/om101154z
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         '2(C13.5 H18 Cl Hg0.5 N)'
_chemical_formula_sum            'C27 H36 Cl2 Hg N2'
_chemical_formula_weight         660.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.741(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9962(6)
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_cell_measurement_theta_max      29.3145
_cell_measurement_theta_min      3.3428
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_computing_cell_refinement
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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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_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)
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_computing_molecular_graphics
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OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
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_computing_publication_material
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OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., 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 0.996
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details
;
1 omega   -4.00   71.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
-       17.8225   77.0000 -120.0000 75

2 omega  -94.00  -64.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
-      -19.5412  179.0000   60.0000 30

3 omega  -82.00   45.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
-      -19.5412    0.0000   60.0000 127
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
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_diffrn_orient_matrix_UB_11      0.0014295
_diffrn_orient_matrix_UB_12      0.0681433
_diffrn_orient_matrix_UB_13      -0.0204082
_diffrn_orient_matrix_UB_21      -0.0307198
_diffrn_orient_matrix_UB_22      0.0279889
_diffrn_orient_matrix_UB_23      0.023321
_diffrn_orient_matrix_UB_31      0.0282191
_diffrn_orient_matrix_UB_32      0.0270412
_diffrn_orient_matrix_UB_33      0.0272115
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5893
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         29.38
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    6.045
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.88662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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.
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_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0157P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                2167
_reflns_number_total             3024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101154z_si_001.cif
_cod_data_source_block           SP2
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        2642.03(15)
_cod_database_code               4064144