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_7016609
_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         'C36 H47 B F Fe K O6, C H Cl3'
_chemical_formula_sum            'C37 H48 B Cl3 F Fe K O6'
_chemical_formula_weight         819.90
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-05-21
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                90
_cell_angle_beta                 101.3943(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.55170(10)
_cell_length_b                   22.6990(3)
_cell_length_c                   10.3460(2)
_cell_measurement_reflns_used    7329
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1968.73(5)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_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  0.050
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27162
_diffrn_reflns_theta_full        26.853
_diffrn_reflns_theta_max         27.401
_diffrn_reflns_theta_min         5.107
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.013(12)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9872
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8428
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.0005197
_refine_ls_shift/su_mean         1.0256064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.78P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0780
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0780
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              29
_reflns_limit_k_min              -29
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                7093
_reflns_number_total             8428
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.65
_oxford_diffrn_Wilson_scale      6.25
_oxford_refine_ls_r_factor_ref   0.0492
_oxford_refine_ls_scale          0.4268(3)
_oxford_reflns_number_all        8428
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 047pfdv10
_cod_data_source_file            c1dt10185d.txt
_cod_data_source_block           047pfdv10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1 21 1 '
_cod_original_formula_sum        'C37 H48 B1 Cl3 F1 Fe1 K1 O6'
_cod_database_code               7016609