Anion Recognition by Highly Sterically Encumbered 1,2-Diborylferrocenes§
Morgan, Ian R.; Broomsgrove, Alexander E. J.; Fitzpatrick, Philip; Vidovic, Dragoslav; Thompson, Amber L.; Fallis, Ian A.; Aldridge, Simon; Organometallics 29 (2010) 4762–; doi:10.1021/om1005337

data_4066583
_publ_section_title
;
 Anion Recognition by Highly Sterically Encumbered
 1,2-Diborylferrocenes&#x00A7;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4762
_journal_paper_doi               10.1021/om1005337
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C60 H79.06 B2 F1 Fe1 K1.00 O6.50'
_chemical_formula_sum            'C60 H79.06 B2 F Fe K O6.5'
_chemical_formula_weight         1039.91
_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
_audit_creation_date             10-05-17
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                81.5062(7)
_cell_angle_beta                 83.0003(7)
_cell_angle_gamma                74.5913(7)
_cell_formula_units_Z            2
_cell_length_a                   10.21230(10)
_cell_length_b                   12.6792(2)
_cell_length_c                   26.4929(5)
_cell_measurement_reflns_used    12500
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3258.52(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            52098
_diffrn_reflns_theta_full        25.842
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         5.122
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1110.119
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.43
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0357
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         9760
_refine_ls_number_restraints     3618
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.1229
_refine_ls_shift/su_max          0.0041821
_refine_ls_shift/su_mean         0.0001381
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2486
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2486
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                7225
_reflns_number_total             14706
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.53
_oxford_diffrn_Wilson_scale      10.03
_oxford_refine_ls_r_factor_ref   0.1496
_oxford_refine_ls_scale          0.4128(6)
_oxford_reflns_number_all        9762
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 103abdv09
_cod_data_source_file            om1005337_si_002.cif
_cod_data_source_block           3F
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C60 H79.06 B2 F1 Fe1 K1.00 O6.50'
_cod_database_code               4066583