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_7031913
_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         '(C5 H10 Mn N2 O8), 1.5(H2 O)'
_chemical_formula_sum            'C5 H13 Mn N2 O9.5'
_chemical_formula_weight         308.11
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.318(4)
_cell_length_b                   11.781(3)
_cell_length_c                   9.576(2)
_cell_measurement_reflns_used    14150
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.0
_cell_volume                     2292.2(9)
_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 0.998
_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  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38702
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe, X-area ver. 1.54'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.27
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0271
_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          0.0375
_refine_ls_wR_factor_ref         0.0404
_reflns_number_gt                1646
_reflns_number_total             2435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01367k2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C5 H13 Mn N2 O9.50'
_cod_database_code               7031913