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_4084081
_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         ' C12 H11 F3 O3 Ru1 S1 '
_chemical_formula_sum            'C12 H11 F3 O3 Ru S'
_chemical_formula_weight         345.34
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                              
ruthenocenylmethylium 
trifluoromethanesulfonate                                                                              
;
_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             01-24-04
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 104.543(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.2555(3)
_cell_length_b                   13.2704(3)
_cell_length_c                   18.7369(5)
_cell_measurement_reflns_used    28639
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3912.36(16)
_computing_cell_refinement
;                                                                              
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)                           
;
_computing_data_collection
;                                                                              
KappaCCD software 'Collect' (Nonius, 2000)                                     
;
_computing_data_reduction
;                                                                              
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)                           
;
_computing_publication_material
;                                                                              
CRYSTALS (Watkin et al, 2001)                                                  
;
_computing_structure_refinement
;                                                                              
CRYSTALS (Watkin et al, 2001)                                                  
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.99
_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  0.039
_diffrn_reflns_number            28639
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' pale yellow '
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             2313.165
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0248
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         5483
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001201
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
  3.05    0.606     2.47   
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0494
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5483
_reflns_number_total             9253
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            om010667%2B.cif
_cod_data_source_block           1d
_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        3912.4
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C12 H11 F3 O3 Ru1 S1 '
_cod_database_code               4084081