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_4322767
_publ_section_title
;
 Steric Modulation of Electrocatalytic Benzyl Alcohol Oxidation by
 [Ru(trpy)(R2dppi)(O)]2+ Complexes
;
_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            'C32.75 H25 Cl F6 N7 O0.5 P Ru'
_chemical_formula_weight         806.09
_chemical_name_common            1b
_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                88.840(10)
_cell_angle_beta                 74.250(10)
_cell_angle_gamma                73.270(10)
_cell_formula_units_Z            2
_cell_length_a                   8.820(2)
_cell_length_b                   13.580(2)
_cell_length_c                   15.260(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.22
_cell_volume                     1681.4(5)
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5528
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       Plate
_exptl_crystal_F_000             809
_exptl_crystal_size_max          .06
_exptl_crystal_size_mid          .46
_exptl_crystal_size_min          .39
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_hydrogen_treatment    'Riding model with fixed Uij'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_obs          0.0693
_refine_ls_shift/esd_max         -0.028
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+6.7852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2011
_refine_ls_wR_factor_obs         0.1763
_reflns_number_observed          3328
_reflns_number_total             4407
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971027v_2.cif
_cod_data_source_block           vjc177
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+6.7852P] 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^)+(0.1038P)^2^+6.7852P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C32.75 H25 Cl F6 N7 O0.50 P Ru'
_cod_database_code               4322767