The role of nano-sized manganese oxides in the oxygen-evolution reactions by manganese complexes: towards a complete picture.
Najafpour, Mohammad Mahdi; Hołyńska, Małgorzata; Shamkhali, Amir Nasser; Kazemi, Sayed Habib; Hillier, Warwick; Amini, Emad; Ghaemmaghami, M.; Jafarian Sedigh, Davood; Nemati Moghaddam, Atefeh; Mohamadi, Rahim; Zaynalpoor, Sasan; Beckmann, Katrin; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13122–; doi:10.1039/c4dt01367k

data_7031912
_publ_section_title
;
 The role of nano-sized manganese oxides in the oxygen-evolution reactions
 by manganese complexes: towards a complete picture.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13122
_journal_paper_doi               10.1039/c4dt01367k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C36 H24 Mn N4 O5, 4(H2 O)'
_chemical_formula_sum            'C36 H32 Mn N4 O9'
_chemical_formula_weight         719.60
_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                93.88(3)
_cell_angle_beta                 100.00(3)
_cell_angle_gamma                107.99(3)
_cell_formula_units_Z            4
_cell_length_a                   12.731(3)
_cell_length_b                   12.876(3)
_cell_length_c                   22.096(4)
_cell_measurement_reflns_used    22055
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      1.56
_cell_volume                     3364.1(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       \w
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48816
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe, X-area ver. 1.54'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.37
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         11853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.842
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0376
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                6667
_reflns_number_total             11853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01367k2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3364.1(13)
_cod_database_code               7031912