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_4066581
_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_absolute_configuration ad
_chemical_formula_moiety         'C46 H52 B2 Fe1'
_chemical_formula_sum            'C46 H52 B2 Fe'
_chemical_formula_weight         682.39
_chemical_melting_point          ?
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-05-14
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3532(3)
_cell_length_b                   11.31580(10)
_cell_length_c                   29.4442(4)
_cell_measurement_reflns_used    7658
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     7447.74(16)
_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 0.986
_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  0.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            42541
_diffrn_reflns_theta_full        25.045
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         5.128
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9610
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         7628
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.0015136
_refine_ls_shift/su_mean         0.0318030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 2.85P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1124
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1124
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              0
_reflns_limit_l_min              -36
_reflns_number_gt                5856
_reflns_number_total             7629
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.13
_oxford_diffrn_Wilson_scale      32.10
_oxford_refine_ls_r_factor_ref   0.0679
_oxford_refine_ls_scale          0.17642(9)
_oxford_reflns_number_all        7628
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 056imdv08
_cod_data_source_file            om1005337_si_002.cif
_cod_data_source_block           3
_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
'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 c a 21 '
_cod_original_formula_sum        'C46 H52 B2 Fe1'
_cod_database_code               4066581