Investigation of the mercury(ii) coordination chemistry of tris[(1-methylimidazol-2-yl)methyl]amine by X-ray crystallography and NMRElectronic supplementary information (ESI) available: Cell packing diagrams for 1?3 and NMR figures showing trends in chemical shift as a function of [Hg(ii)]/1 for both Hg(ClO4)2 and HgCl2. See http://www.rsc.org/suppdata/dt/b3/b300001j/
Bebout, Deborah C.; Garland, Melissa M.; Murphy, Geoffrey S.; Bowers, Edith V.; Abelt, Christopher J.; Butcher, Raymond J.; Dalton Transactions  (2003) 2578–; doi:10.1039/b300001j

data_7012672
_publ_section_title
;
 Investigation of the mercury(ii) coordination chemistry of
 tris[(1-methylimidazol-2-yl)methyl]amine by X-ray crystallography and
 NMRElectronic supplementary information (ESI) available: Cell packing
 diagrams for 1?3 and NMR figures showing trends in chemical shift as a
 function of [Hg(ii)]/1 for both Hg(ClO4)2 and HgCl2. See
 http://www.rsc.org/suppdata/dt/b3/b300001j/
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2578
_journal_paper_doi               10.1039/b300001j
_journal_year                    2003
_chemical_formula_moiety         '[Hg(TMIMA)Cl]2(HgCl4)'
_chemical_formula_sum            'C30 H42 Cl6 Hg3 N14'
_chemical_formula_weight         1413.25
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2b'
_symmetry_space_group_name_H-M   'P b n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.093(3)
_cell_length_b                   15.381(4)
_cell_length_c                   30.119(9)
_cell_measurement_temperature    168(2)
_cell_volume                     4212(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11864
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    11.329
_exptl_absorpt_correction_T_max  0.8238
_exptl_absorpt_correction_T_min  0.4606
_exptl_absorpt_correction_type   Shelxa
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.00031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                3107
_reflns_number_total             4771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300001j.txt
_cod_data_source_block           (3)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4213(2)
_cod_original_sg_symbol_H-M      Pbna
_cod_database_code               7012672