“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_4064146
_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(C5 H6 Cl2 Hg I2 N2)'
_chemical_formula_sum            'C10 H12 Cl4 Hg2 I4 N4'
_chemical_formula_weight         1238.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.416(9)
_cell_angle_beta                 83.452(8)
_cell_angle_gamma                82.191(8)
_cell_formula_units_Z            1
_cell_length_a                   6.9536(7)
_cell_length_b                   8.8068(9)
_cell_length_c                   10.8660(9)
_cell_measurement_reflns_used    2931
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.3167
_cell_measurement_theta_min      2.9573
_cell_volume                     602.88(11)
_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)
;
_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
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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 0.998
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details
;
1 omega  -22.00   19.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
-       17.9787  100.0000 -144.0000 41

2 omega   24.00   59.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
-       17.9787   37.0000  -90.0000 35

3 omega  -93.00  -35.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
-      -19.6975  179.0000 -150.0000 58

4 omega  -61.00  -23.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
-      -19.6975  100.0000   35.0000 38

5 omega  -91.00   -6.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
-      -19.6975  -37.0000   60.0000 85

6 omega  -67.00   51.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
-      -19.6975    0.0000  -90.0000 118
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0483664
_diffrn_orient_matrix_UB_12      -0.032579
_diffrn_orient_matrix_UB_13      0.064912
_diffrn_orient_matrix_UB_21      -0.0735309
_diffrn_orient_matrix_UB_22      0.0677074
_diffrn_orient_matrix_UB_23      -0.0201178
_diffrn_orient_matrix_UB_31      -0.0538577
_diffrn_orient_matrix_UB_32      -0.0464109
_diffrn_orient_matrix_UB_33      -0.0218391
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4595
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         29.38
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    18.285
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.3512
_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.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+2.6115P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                2287
_reflns_number_total             2795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101154z_si_001.cif
_cod_data_source_block           SP6_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        602.87(10)
_cod_database_code               4064146