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_4066580
_publ_section_title
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 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         'C26 H26 B1 Br1 Fe1'
_chemical_formula_sum            'C26 H26 B Br Fe'
_chemical_formula_weight         485.05
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-05-14
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                90
_cell_angle_beta                 112.392(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.58(2)
_cell_length_b                   8.489(8)
_cell_length_c                   14.824(15)
_cell_measurement_reflns_used    7618
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      63
_cell_measurement_theta_min      2
_cell_volume                     2162(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2009)'
_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      150.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details
;
scan:
    Number of images: 175
               Slice: -60.0000 - 0.4lf
         Image width: 1.0000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 0.0000
                 XTD: 59.7610
              2theta: 30.2303
scan:
    Number of images: 120
               Slice: -60.0000 - 0.4lf
         Image width: 1.0000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -50.0000
                 Phi: 0.0000
                 XTD: 59.7610
              2theta: 30.2303
scan:
    Number of images: 120
               Slice: -60.0000 - 0.4lf
         Image width: 1.0000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -50.0000
                 Phi: 120.0000
                 XTD: 59.7610
              2theta: 30.2303
scan:
    Number of images: 120
               Slice: -60.0000 - 0.4lf
         Image width: 1.0000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -50.0000
                 Phi: 240.0000
                 XTD: 59.7610
              2theta: 30.2303

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_details
;
CrystalLogic Kappa (3 circle)
;
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_type
;
d*Trek
;
_diffrn_orient_matrix_UB_11      -0.0637000
_diffrn_orient_matrix_UB_12      0.0185000
_diffrn_orient_matrix_UB_13      -0.0303000
_diffrn_orient_matrix_UB_21      -0.0247000
_diffrn_orient_matrix_UB_22      0.0675000
_diffrn_orient_matrix_UB_23      0.0933000
_diffrn_orient_matrix_UB_31      0.0043000
_diffrn_orient_matrix_UB_32      0.0476000
_diffrn_orient_matrix_UB_33      -0.0333000
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.182
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27324
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         31.712
_diffrn_reflns_theta_min         2.298
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            clear_red
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.008
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.68
_refine_diff_density_min         -1.65
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9290
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.0005592
_refine_ls_shift/su_mean         0.0000818
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 43.6 60.8 29.8 6.88 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2602
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2602
_reflns_limit_h_max              25
_reflns_limit_h_min              -28
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2565
_reflns_number_total             7218
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.77
_oxford_diffrn_Wilson_scale      15.09
_oxford_refine_ls_r_factor_ref   0.1716
_oxford_refine_ls_scale          0.2860(5)
_oxford_reflns_number_all        4958
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 011abdv10
_cod_data_source_file            om1005337_si_002.cif
_cod_data_source_block           2'
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C26 H26 B1 Br1 Fe1'
_cod_database_code               4066580