Manganese oxide as a water-oxidizing catalyst: from the bulk to Ångström-scale
Najafpour, Mohammad Mahdi; Abbasi Isaloo, Mohsen; Abasi, Mahnaz; Hołyńska, Małgorzata; New Journal of Chemistry 38 (2014) 852–; doi:10.1039/c3nj01393f

data_7053870
_publ_section_title
;
 Manganese oxide as a water-oxidizing catalyst: from the bulk to
 \%Angstr\"om-scale
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              852
_journal_paper_doi               10.1039/c3nj01393f
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'H36 Mn5 O58 W12, 18(H2O)'
_chemical_formula_sum            'H72 Mn5 O76 W12'
_chemical_formula_weight         3769.48
_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                65.37(3)
_cell_angle_beta                 66.76(3)
_cell_angle_gamma                80.51(3)
_cell_formula_units_Z            1
_cell_length_a                   11.350(3)
_cell_length_b                   12.153(3)
_cell_length_c                   14.391(4)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.69
_cell_volume                     1658.0(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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS diffractometer'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16997
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    21.762
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker, APEX2 v2012.10-0'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1693
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.67
_refine_diff_density_min         -1.91
_refine_diff_density_rms         0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5696
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0450P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                4920
_reflns_number_total             5696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01393f.txt
_cod_data_source_block           1
_cod_original_cell_volume        1658.0(8)
_cod_database_code               7053870