Stable sulfate and nitrate borane-adduct anions
Becker, Martin; Schulz, Axel; Villinger, Alexander; Voss, Karsten; RSC Advances 1 (2011) 128–; doi:10.1039/c1ra00186h

data_7238403
_publ_section_title
;
 Stable sulfate and nitrate borane-adduct anions
;
_journal_issue                   1
_journal_name_full               'RSC Advances'
_journal_page_first              128
_journal_paper_doi               10.1039/c1ra00186h
_journal_volume                  1
_journal_year                    2011
_chemical_formula_moiety         'C26 H18 B F15 O3'
_chemical_formula_sum            'C26 H18 B F15 O3'
_chemical_formula_weight         674.21
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.285(4)
_cell_length_b                   30.031(9)
_cell_length_c                   10.049(4)
_cell_measurement_reflns_used    30910
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      61.00
_cell_measurement_theta_min      2.72
_cell_volume                     2704.8(18)
_computing_cell_refinement       'Bruker Apex v2.0-2'
_computing_data_collection       'Bruker Apex v2.0-2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and psi 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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -42
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30910
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.9127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8102
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_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0597
_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^)+(0.1126P)^2^+0.2039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_original_cell_volume        2704.9(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7238403