[1,2-Bis(diisopropylphosphino)-1,2-dicarba-<i>closo</i>-dodecaborane-κ^2^<i>P</i>,<i>P</i>']dichloridomercury(II)
Fangfang Su; Qingliang Guo; Jianmin Dou; Dacheng Li; Daqi Wang; Acta Crystallographica Section E 64 (2008) m134–m134; doi:10.1107/S1600536807065130

data_2217081
_publ_section_title
'[1,2-Bis(diisopropylphosphino)-1,2-dicarba-<i>closo</i>-dodecaborane-\k^2^<i>P</i>,<i>P</i>']dichloridomercury(II)'
_journal_coeditor_code           HB2648
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m134
_journal_page_last               m134
_journal_paper_doi               10.1107/S1600536807065130
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Hg Cl2 (C14 H38 B10 P2)]'
_chemical_formula_moiety         'C14 H38 B10 Cl2 Hg P2'
_chemical_formula_sum            'C14 H38 B10 Cl2 Hg P2'
_chemical_formula_weight         647.97
_chemical_name_systematic
;
[1,2-Bis(diisopropylphosphino)-1,2-dicarba-closo-dodecaborane-\
\k^2^P,P']dichloridomercury(II)
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   21.110(3)
_cell_length_b                   21.110(3)
_cell_length_c                   24.585(6)
_cell_measurement_reflns_used    5681
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.340
_cell_measurement_theta_min      2.311
_cell_volume                     10956(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22446
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    5.933
_exptl_absorpt_correction_T_max  0.167
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.47
_refine_diff_density_max         1.366
_refine_diff_density_min         -1.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     290
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                3491
_reflns_number_total             4815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2648.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2217081
_cod_database_fobs_code          2217081