Solvent‒metal interactions in bis[1,2-dicarba-<i>closo</i>-dodecaboran(12)-1-yl]mercury(II) dichloromethane solvate and bis[1,12-dicarba-<i>closo</i>-dodecaboran(12)-1-yl]mercury(II) tetrahydrofuran solvate
Morel, Pierre; Schaffer, Paul; Britten, James F.; Valliant, John F.; Acta Crystallographica Section C 58 (2002) m601–m604; doi:10.1107/S0108270102020036

data_2013100
_publ_section_title
;
 Solvent--metal interactions in
 bis[1,2-dicarba-<i>closo</i>-dodecaboran(12)-1-yl]mercury(II)
 dichloromethane solvate and
 bis[1,12-dicarba-<i>closo</i>-dodecaboran(12)-1-yl]mercury(II)
 tetrahydrofuran solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m601
_journal_page_last               m604
_journal_paper_doi               10.1107/S0108270102020036
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Hg (C2 B10 H11)2] , C H2 Cl2'
_chemical_formula_moiety         'C4 H22 B20 Hg , C H2 Cl2'
_chemical_formula_sum            'C5 H24 B20 Cl2 Hg'
_chemical_formula_weight         571.94
_chemical_melting_point_gt       583
_chemical_name_systematic
;bis[1,2-dicarba-closo-dodecaboran(12)-1-yl]mercury(II) dichloromethane
 solvate
;
_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
_cell_angle_alpha                105.642(4)
_cell_angle_beta                 101.243(4)
_cell_angle_gamma                90.381(5)
_cell_formula_units_Z            4
_cell_length_a                   12.4673(18)
_cell_length_b                   13.5634(18)
_cell_length_c                   13.5910(18)
_cell_measurement_reflns_used    29083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      3.09
_cell_volume                     2166.4(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL and WINGX (Farrugia, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44711
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         36.28
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    7.341
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.18
_refine_diff_density_min         -2.03
_refine_ls_extinction_coef       0.00133(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         17966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0186P)^2^+0.6468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.059
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                15490
_reflns_number_total             17966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1042.cif
_cod_data_source_block           I
_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 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>583' was changed to
'583' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>583' was changed to
'583' - it should be numeric and without a unit
designator.

'_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2013100
_cod_database_fobs_code          2013100