(I.5-Cyclopentadienyl)-dicarbonyl-(bis(pentafluorophenyl)boryl)-iron
Hursthouse, Michael B.; Light, Mark E.; Willock, D. J.; Dickinson, A. A.; Calder, R. J.; Al-Fawaz, A.; Aldridge, Simon; Crystal Structure Report Archive  (2001) 105–; doi:

data_1519308
_publ_section_title
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 (I.5-Cyclopentadienyl)-dicarbonyl-(bis(pentafluorophenyl)boryl)-iron
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              105
_journal_year                    2001
_chemical_formula_sum            'C19 H5 B F10 Fe O2'
_chemical_formula_weight         521.89
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.628(3)
_cell_angle_beta                 93.588(3)
_cell_angle_gamma                113.060(3)
_cell_formula_units_Z            4
_cell_length_a                   10.6895(2)
_cell_length_b                   13.4060(2)
_cell_length_c                   13.6885(2)
_cell_measurement_reflns_used    8404
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.91
_cell_volume                     1793.08(7)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR%91 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12458
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.8314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                4084
_reflns_number_total             6094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-66.cif
_cod_data_source_block           01src618
_cod_depositor_comments
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Citation :
Hursthouse, Michael B. and Light, Mark E. and Willock, D. J. and 
Dickinson, A. A. and Calder, R. J. and Al-Fawaz, A. and 
Aldridge, Simon (2001) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/66)

More at:
http://ecrystals.chem.soton.ac.uk/105/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        1793.08(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519308