Expanding metallaborane chemistry: an octahedral BH6 moiety supported through M?H?B bridges
Guilera, Gemma; Sean McGrady, G.; Steed, Jonathan W.; Kaltsoyannis, Nikolas; New Journal of Chemistry 28 (2004) 444–; doi:10.1039/b401442c

data_7050310
_publ_section_title
;
 Expanding metallaborane chemistry: an octahedral BH6 moiety supported
 through M?H?B bridges
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              444
_journal_paper_doi               10.1039/b401442c
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C86 H96 B2 Fe2 O4 P6'
_chemical_formula_weight         1512.77
_chemical_name_common            gyefebh
_chemical_name_systematic
;
?
;
_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                97.844(5)
_cell_angle_beta                 115.241(5)
_cell_angle_gamma                104.180(5)
_cell_formula_units_Z            1
_cell_length_a                   12.4208(9)
_cell_length_b                   12.6840(12)
_cell_length_c                   14.2246(15)
_cell_measurement_temperature    120(2)
_cell_volume                     1889.7(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0.71
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.1103
_diffrn_reflns_av_sigmaI/netI    0.1560
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10749
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.68
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0078(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.1341
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+12.7379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2147
_reflns_number_gt                5129
_reflns_number_total             6567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401442c.txt
_cod_data_source_block           ANION.CIF
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050310