Structural chemistry of halogenated monocarbaboranes: the extended structures of Cs[1-HCB9H4Br5], Cs[1-HCB11H5Cl6] and Cs[1-HCB11H5Br6]
Andreas Franken; Neil J. Bullen; Tomáš Jelínek; Mark Thornton-Pett; Simon J. Teat; William Clegg; John D. Kennedy; Michaele J. Hardie; New J. Chem. 28 (2004) 1499–1505; doi:10.1039/b410929e

data_7050393
_publ_section_title
;
 Structural chemistry of halogenated monocarbaboranes: the extended
 structures of Cs[1-HCB9H4Br5], Cs[1-HCB11H5Cl6] and Cs[1-HCB11H5Br6]
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              1499
_journal_page_last               1505
_journal_paper_doi               10.1039/b410929e
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C H6 B11 Br6 Cs'
_chemical_formula_weight         749.34
_chemical_name_common            'caesium hexa-bromo-monocarbadodecaborane'
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 97.1120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0967(3)
_cell_length_b                   9.2460(2)
_cell_length_c                   12.5568(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1739.24(7)
_computing_cell_refinement       DENZO
_computing_data_collection       'COLLECT (Nonius)'
_computing_data_reduction        'DENZO, SCALEPACK'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18141
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    15.885
_exptl_absorpt_correction_T_max  0.2516
_exptl_absorpt_correction_T_min  0.1732
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         '1.677 (0.84 A from Cs1)'
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+7.4685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                2976
_reflns_number_total             3414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410929e.txt
_cod_data_source_block           complex_3a
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7050393