The Ruthenocenylmethylium Cation: Isolation and Structures ofη5-Cyclopentadienyl-η6-fulvene-ruthenium(II) Salts
Barlow, Stephen; Cowley, Andrew; Green, Jennifer C.; Brunker, Tim J.; Hascall, Tony; Organometallics 20 (2001) 5351–; doi:10.1021/om010667+

data_4084080
_publ_section_title
;
 The Ruthenocenylmethylium Cation:&#x00A0; Isolation and Structures
 of\h5-Cyclopentadienyl-\h6-fulvene-ruthenium(II) Salts
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5351
_journal_paper_doi               10.1021/om010667+
_journal_volume                  20
_journal_year                    2001
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C43 H24 B1 F24 Ru1 '
_chemical_formula_sum            'C43 H24 B F24 Ru'
_chemical_formula_weight         1108.5
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                              
ruthenocenylmethylium 
tetra(3,5-bis(trifluoromethyl)phenyl)borate                                                                              
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             00-19-09
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 97.974(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.703(1)
_cell_length_b                   12.742(1)
_cell_length_c                   10.787(1)
_cell_measurement_reflns_used    6875
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     2137.5(3)
_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_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      150
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type
;                                                                              
Enraf-nonius DIP2000                                                           
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_number            6875
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.50
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' pale green '
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1091.89
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.48
_refine_diff_density_min         -0.70
_refine_ls_abs_structure_details 'Flack, 2025 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.0(1)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0545
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4122
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.025073
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
  2.29    -.131     1.70   
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0398
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                4122
_reflns_number_total             4149
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            om010667%2B.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
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
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

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_cell_volume        2137.5
_cod_original_sg_symbol_H-M      'C 1 2 1 '
_cod_original_formula_sum        ' C43 H24 B1 F24 Ru1 '
_cod_database_code               4084080