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_4322768
_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            'C35 H30 Cl F6 N10 O4 P Ru'
_chemical_formula_weight         936.18
_chemical_name_common            4a
_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                109.252(9)
_cell_angle_beta                 102.766(8)
_cell_angle_gamma                90.847(9)
_cell_formula_units_Z            2
_cell_length_a                   12.3760(10)
_cell_length_b                   12.8351(15)
_cell_length_c                   13.0290(15)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      5.09
_cell_volume                     1896.9(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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5645
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        3.12
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.4355
_exptl_absorpt_correction_T_min  0.4081
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_obs          0.0397
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+4.7802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0979
_refine_ls_wR_factor_obs         0.0863
_reflns_number_observed          4074
_reflns_number_total             4844
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971027v_3.cif
_cod_data_source_block           vjc114
_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^)+(0.0350P)^2^+4.7802P] 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^)+(0.0350P)^2^+4.7802P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1896.9(3)
_cod_database_code               4322768