Electrophilic addition reactions of the Lewis acids B(C6F5)2R [R = C6F5, Ph, H or Cl] with the metallocene hydrides [M(η-C5H5)2H2] (M = Mo or W), [Re(η-C5H5)2H] and [Ta(η-C5H5)2H3]
Doerrer, Linda H.; Graham, Andrew J.; Haussinger, Daniel; Green, Malcolm L. H.; Journal of the Chemical Society, Dalton Transactions  (2000) 813–; doi:10.1039/a908623d

data_7009108
_publ_section_title
;
 Electrophilic addition reactions of the Lewis acids B(C6F5)2R
 [R&#x2005;=&#x2005;C6F5, Ph, H or Cl] with the metallocene hydrides
 [M(\h-C5H5)2H2] (M&#x2005;=&#x2005;Mo or W), [Re(\h-C5H5)2H] and
 [Ta(\h-C5H5)2H3]
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              813
_journal_paper_doi               10.1039/a908623d
_journal_year                    2000
_chemical_compound_source
;

?

;
_chemical_formula_moiety         'C28 H9 B F15 Re'
_chemical_formula_sum            'C28 H9 B F15 Re'
_chemical_formula_weight         827.36
_chemical_melting_point          ?
_chemical_name_systematic
;

?

;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.427(3)
_cell_length_b                   15.619(4)
_cell_length_c                   19.877(2)
_cell_measurement_temperature    125
_cell_volume                     4789.4(16)
_computing_cell_refinement
;

DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)

;
_computing_data_collection
;

DIP2000 software 'Xpress' (MAC Science, 1989)

;
_computing_data_reduction
;

DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)

;
_computing_molecular_graphics
;

 CAMERON (Watkin, Prout & Pearce,  1996)

;
_computing_publication_material
;

CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)

;
_computing_structure_refinement
;

CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)

;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      125
_diffrn_measurement_device_type
;

Enraf-nonius DIP2000

;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4766
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.21
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'refined from delta-F (Walker & Stuart , 1983)'
_exptl_crystal_colour            ' brown '
_exptl_crystal_density_diffrn    2.29
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             3125.24
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       335.0(166)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0402
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         3940
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.003635
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;

Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,

 2.39    0.108     2.21

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0247
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                3940
_reflns_number_total             3940
_reflns_threshold_expression     >0.00\s(I)
_cod_data_source_file            a908623d.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic'
according to '/home/adriana/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_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        4789.4(5)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_database_code               7009108