Interaction of 2-(2'-pyridyl)benzimidazolyl derivative ligands with group 12 metal ions: coordination, structures and luminescence.
De La Durantaye, Louise; McCormick, Theresa; Liu, Xiang-Yang; Wang, Suning; Dalton transactions (Cambridge, England : 2003)  (2006) 5675–5682; doi:10.1039/b604047k

data_7007350
_publ_section_title
;
 Interaction of 2-(2'-pyridyl)benzimidazolyl derivative ligands with
 group 12 metal ions: coordination, structures and luminescence.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5675
_journal_page_last               5682
_journal_paper_doi               10.1039/b604047k
_journal_year                    2006
_chemical_formula_sum            'C56 H43 Cl4 Hg2 N9'
_chemical_formula_weight         1384.97
_chemical_name_systematic
;
?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.163(7)
_cell_angle_beta                 113.679(6)
_cell_angle_gamma                103.799(8)
_cell_formula_units_Z            2
_cell_length_a                   13.492(6)
_cell_length_b                   14.686(5)
_cell_length_c                   15.880(6)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.49
_cell_volume                     2627.0(18)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.2501
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12062
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    6.087
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   'Empirical (Bruker SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;

Difference electron density maps revealed the presence of disordered
lattice solvate molecules, which were ultimately modeled through the
use of the SQUEEZE subroutine of the PLATON software suite. PLATON
Reference: P. v.d. Sluis & A.L. Spek. Acta Cryst. (1990), A46, 194.
One solvent accessible void per lattice were found, comprising a
total volume of 879.5 A3 and contributing a total of 208.8 electrons.
Elemental analysis indicates that the crystal contains toluene (C7H8).
The void was thus assigned to 4 disordered toluene molecules, which
contribute 4x50 = 200 electrons, and ocuppy about 600 A3 in space.
The larger volume of the void may be a result of the disorder. The
contributions have been included in all derived crystal quantities
although the precise composition of the lattice solvate is somewhat
speculative.

;
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.779
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                2938
_reflns_number_total             8301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604047k.txt
_cod_data_source_block           ldhgsqz
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2627.1(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007350