Effects of p-substituents on electrochemical CO oxidation by Rh porphyrin-based catalysts.
Yamazaki, Shin-ichi; Yamada, Yusuke; Takeda, Sahori; Goto, Midori; Ioroi, Tsutomu; Siroma, Zyun; Yasuda, Kazuaki; Physical chemistry chemical physics : PCCP 12 (2010) 8968–8976; doi:10.1039/b925413g

data_7212338
_publ_section_title
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 Effects of p-substituents on electrochemical CO oxidation by Rh
 porphyrin-based catalysts.
;
_journal_issue                   31
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8968
_journal_page_last               8976
_journal_paper_doi               10.1039/b925413g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C51 H36 Cl N4 O9 Rh, 2(C3 H8 O), H2 O'
_chemical_formula_sum            'C57 H54 Cl N4 O12 Rh'
_chemical_formula_weight         1125.5
_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                101.013(7)
_cell_angle_beta                 97.413(7)
_cell_angle_gamma                96.628(6)
_cell_formula_units_Z            2
_cell_length_a                   10.014(3)
_cell_length_b                   17.880(6)
_cell_length_c                   18.207(6)
_cell_measurement_reflns_used    1775
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      22.131
_cell_measurement_theta_min      2.34
_cell_volume                     3140.2(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating unit'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.2950
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14529
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  2151
_diffrn_standards_number         29
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.8898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.776
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         10696
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.776
_refine_ls_R_factor_all          0.2377
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0995P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2563
_reflns_number_gt                4034
_reflns_number_total             10696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925413g.txt
_cod_data_source_block           yamaz3d
_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 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               7212338