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_7012670
_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_sum            'C30 H42 Cl2 Hg N14 O8'
_chemical_formula_weight         998.27
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 110.358(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3821(13)
_cell_length_b                   13.6576(15)
_cell_length_c                   12.5346(19)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.63
_cell_measurement_theta_min      4.98
_cell_volume                     1987.3(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4662
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.98
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.072
_exptl_absorpt_correction_T_max  0.7182
_exptl_absorpt_correction_T_min  0.2661
_exptl_absorpt_correction_type   SHELXA
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.684
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          2.202
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+4.4776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                2873
_reflns_number_total             4458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300001j.txt
_cod_data_source_block           db-tmima
_cod_depositor_comments
;
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012670