Probing the influence of steric bulk on anion binding by triarylboranes: comparative studies of FcB(o-Tol)(2), FcB(o-Xyl)(2) and FcBMes(2).
Siewert, Inke; Fitzpatrick, Philip; Broomsgrove, Alexander E. J.; Kelly, Michael; Vidovic, Dragoslav; Aldridge, Simon; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10345–10350; doi:10.1039/c1dt10185d

data_7016608
_publ_section_title
;
 Probing the influence of steric bulk on anion binding by
 triarylboranes: comparative studies of FcB(o-Tol)(2), FcB(o-Xyl)(2)
 and FcBMes(2).
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10345
_journal_page_last               10350
_journal_paper_doi               10.1039/c1dt10185d
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H23 B1 Fe1'
_chemical_formula_sum            'C24 H23 B Fe'
_chemical_formula_weight         378.10
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-05-07
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3409(6)
_cell_length_b                   7.4354(3)
_cell_length_c                   16.5260(7)
_cell_measurement_reflns_used    2380
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1885.05(13)
_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 0.991
_diffrn_measured_fraction_theta_max 0.990
_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  0.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13079
_diffrn_reflns_theta_full        26.920
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         5.319
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.46
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.45(8)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9742
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         1623
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.0006546
_refine_ls_shift/su_mean         0.5636141
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 1.20P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1183
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1183
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              0
_reflns_limit_l_min              -21
_reflns_number_gt                1459
_reflns_number_total             2211
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.49
_oxford_diffrn_Wilson_scale      3.94
_oxford_refine_ls_r_factor_ref   0.0488
_oxford_refine_ls_scale          0.5395(18)
_oxford_reflns_number_all        1623
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 041fpdv10
_cod_data_source_file            c1dt10185d.txt
_cod_data_source_block           041pfdv10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C24 H23 B1 Fe1'
_cod_database_code               7016608