Chlorinated Hypoelectronic Dimetallaborane Clusters: Synthesis, Characterization, and Electronic Structures of (η5-C5Me5W)2B5HnClm (n= 7,m= 2 and n= 8,m= 1)
Satyanarayan Sahoo; K. Hari Krishna Reddy; Rajendra S. Dhayal; Shaikh M. Mobin; V. Ramkumar; E. D. Jemmis; Sundargopal Ghosh; Inorganic Chemistry 48 (2009) 6509–6516; doi:10.1021/ic900467d

data_4302638
_publ_section_title
;
Chlorinated Hypoelectronic Dimetallaborane Clusters: Synthesis,
Characterization, and Electronic Structures of (\h5-C5Me5W)2B5HnClm (n= 7,m=
2 and n= 8,m= 1)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6509
_journal_page_last               6516
_journal_paper_doi               10.1021/ic900467d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C20 H35 B5 Cl2 W2'
_chemical_formula_sum            'C20 H35 B5 Cl2 W2'
_chemical_formula_weight         768.13
_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                99.239(4)
_cell_angle_beta                 97.424(6)
_cell_angle_gamma                99.257(6)
_cell_formula_units_Z            2
_cell_length_a                   8.8726(8)
_cell_length_b                   9.6329(5)
_cell_length_c                   15.0677(8)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4612
_cell_measurement_theta_min      3.1903
_cell_volume                     1238.57(15)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10981
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    9.501
_exptl_absorpt_correction_T_max  0.2402
_exptl_absorpt_correction_T_min  0.1761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0327P)^2^+3.6646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                3682
_reflns_number_total             4321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900467d_si_002_3.cif
_cod_data_source_block           compdi7
_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        1238.57(14)
_cod_database_code               4302638