Manganese-Schiff base complexes as catalysts for water photolysis.
González-Riopedre, Gustavo; Fernández-García, M Isabel; González-Noya, Ana M; Vázquez-Fernández, M Ángeles; Bermejo, Manuel R.; Maneiro, Marcelino; Physical chemistry chemical physics : PCCP 13 (2011) 18069–18077; doi:10.1039/c1cp21154d

data_7206578
_publ_section_title
;
 Manganese-Schiff base complexes as catalysts for water photolysis.
;
_journal_issue                   40
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              18069
_journal_page_last               18077
_journal_paper_doi               10.1039/c1cp21154d
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H28 Cl1 Mn1 N2 O10'
_chemical_formula_sum            'C22 H28 Cl Mn N2 O10'
_chemical_formula_weight         590.89
_chemical_name_common            MnL1ClO4
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-02-07T17:44:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 119.689(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7192(13)
_cell_length_b                   15.7383(10)
_cell_length_c                   13.6309(10)
_cell_measurement_reflns_used    3317
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.089
_cell_measurement_theta_min      0.982
_cell_measurement_wavelength     1.5418
_cell_volume                     2556.8(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'XPREP BRUKER'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       '135mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD2000
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0840797
_diffrn_orient_matrix_UB_12      -0.0058838
_diffrn_orient_matrix_UB_13      0.0455324
_diffrn_orient_matrix_UB_21      0.0013111
_diffrn_orient_matrix_UB_22      0.0400618
_diffrn_orient_matrix_UB_23      0.0571289
_diffrn_orient_matrix_UB_31      -0.0090305
_diffrn_orient_matrix_UB_32      -0.0489661
_diffrn_orient_matrix_UB_33      0.041269
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3572
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    5.715
_exptl_absorpt_correction_T_max  0.6703
_exptl_absorpt_correction_T_min  0.4602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            brown-reddish
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3572
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1341P)^2^+4.5024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2202
_reflns_number_gt                3020
_reflns_number_total             3572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cp21154d.txt
_cod_data_source_block           MnL1ClO4
_cod_original_cell_volume        2556.8(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C22 H28 Cl1 Mn1 N2 O10'
_cod_database_code               7206578