Steric Modulation of Electrocatalytic Benzyl Alcohol Oxidation by [Ru(trpy)(R2dppi)(O)]2+ Complexes
Vincent J. Catalano; Ryan A. Heck; Chad E. Immoos; Anna Öhman; Michael G. Hill; Inorganic Chemistry 37 (1998) 2150–2157; doi:10.1021/ic971027v

data_4322766
_publ_section_title
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 Steric Modulation of Electrocatalytic Benzyl Alcohol Oxidation by
 [Ru(trpy)(R2dppi)(O)]2+ Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2150
_journal_page_last               2157
_journal_paper_doi               10.1021/ic971027v
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C33 H27 Cl F6 N9 P Ru'
_chemical_formula_weight         831.13
_chemical_name_common            1a
_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
_cell_angle_alpha                70.857(8)
_cell_angle_beta                 77.70(1)
_cell_angle_gamma                74.29(1)
_cell_formula_units_Z            2
_cell_length_a                   8.6280(10)
_cell_length_b                   14.586(2)
_cell_length_c                   14.963(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      12.58
_cell_measurement_theta_min      4.37
_cell_volume                     1696.4(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7206
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        1.72
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       Wedge
_exptl_crystal_F_000             836
_exptl_crystal_size_max          .05
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .46
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    'riding model with fixed Uij'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_obs          0.0469
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.5254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1051
_refine_ls_wR_factor_obs         0.0942
_reflns_number_observed          4469
_reflns_number_total             5920
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971027v_1.cif
_cod_data_source_block           vjc073
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.5254P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.5254P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1696.5(4)
_cod_database_code               4322766