Coordinative flexibility in hydrotris(methimazolyl)borate divalent metal compounds.
Cetin, Anil; Ziegler, Christopher J.; Dalton transactions (Cambridge, England : 2003)  (2006) 1006–1008; doi:10.1039/b516558j

data_7007045
_publ_section_title
;
 Coordinative flexibility in hydrotris(methimazolyl)borate divalent
 metal compounds.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1006
_journal_page_last               1008
_journal_paper_doi               10.1039/b516558j
_journal_year                    2006
_chemical_formula_sum            'C48 H60 B4 Cl4 Hg4 N24 O13 S12'
_chemical_formula_weight         2553.32
_chemical_name_common
'Tetramercury tetrahydoxytris(methimazolyl)borate tetrachloride'
_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                81.587(4)
_cell_angle_beta                 76.885(4)
_cell_angle_gamma                70.578(4)
_cell_formula_units_Z            2
_cell_length_a                   12.923(3)
_cell_length_b                   18.019(4)
_cell_length_c                   20.599(5)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.28
_cell_volume                     4392.6(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_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  0.1200
_diffrn_reflns_av_sigmaI/netI    0.3036
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33523
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    7.440
_exptl_absorpt_correction_T_max  0.8658
_exptl_absorpt_correction_T_min  0.1880
_exptl_absorpt_correction_type   'Empirical SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.689
_refine_diff_density_min         -2.588
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.761
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         19743
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.762
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0465P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                7522
_reflns_number_total             19743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516558j.txt
_cod_data_source_block           3
_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        4392.5(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48 H60 B4 Cl4 Hg4 N24 S12 O13'
_cod_database_code               7007045