Stable Cationic and Neutral Ruthenabenzenes
Clark, George R.; O’Neale, Tamsin R.; Roper, Warren R.; Tonei, Deborah M.; Wright, L. James; Organometallics 28 (2009) 567–; doi:10.1021/om800857k

data_4068455
_publ_section_title
;
 Stable Cationic and Neutral Ruthenabenzenes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              567
_journal_paper_doi               10.1021/om800857k
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety
;
 C49 H43 O7 P2 Ru, B F4, H B F4, H2 O, 1.4(H2 O), 0.3(C H2 Cl2),0.5(C7 H8)
;
_chemical_formula_sum            'C52.8 H49.4 B2 Cl0.6 F8 O9.4 P2 Ru'
_chemical_formula_weight         1196.31
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.440(1)
_cell_angle_beta                 85.150(1)
_cell_angle_gamma                71.036(1)
_cell_formula_units_Z            2
_cell_length_a                   12.3483(1)
_cell_length_b                   13.8550(1)
_cell_length_c                   18.1837(1)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    86(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      1.74
_cell_volume                     2788.48(4)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SADABS (Sheldrick, 1997)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'Ortep-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      86(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'Area detector \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26765
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.93560
_exptl_absorpt_correction_T_min  0.71045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1223
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.735
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11283
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.806
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+11.7673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                9060
_reflns_number_total             11283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om800857k_si_001.cif
_cod_data_source_block           Cpd2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2788.48(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C52.8 H49.4 B2 Cl0.60 F8 O9.40 P2 Ru'
_cod_database_code               4068455