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_7050392
_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 H5 B9 Br5 Cs'
_chemical_formula_weight         646.80
_chemical_name_common            'caesium penta-bromo-monocarbadecaborane'
_chemical_name_systematic
;
?
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :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            2
_cell_length_a                   8.3873(6)
_cell_length_b                   8.3873(6)
_cell_length_c                   10.5853(12)
_cell_measurement_reflns_used    3951
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      58.00
_cell_measurement_theta_min      6.00
_cell_volume                     744.64(11)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SMART (Siemens, 1995)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Siemens SMART area-detector diffractometer'
_diffrn_measurement_method       'area detector \w-exposures'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68830
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3515
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    15.861
_exptl_absorpt_correction_T_max  0.5695
_exptl_absorpt_correction_T_min  0.1436
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         '5.329 (0.3 A from Br6)'
_refine_diff_density_min         -3.398
_refine_diff_density_rms         0.628
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+0.2068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                481
_reflns_number_total             493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410929e.txt
_cod_data_source_block           complex_1a
_cod_original_sg_symbol_H-M      P4/nmm
_cod_database_code               7050392