A biomimetic photoelectrochemical device from a molecular heterometallic sodium‒manganese water splitting catalyst
Gan, C. R. Raymond; Liu, Zhaolin; Bai, Shi-Qiang; Tay, Siok Wei; Ge, Xiaoming; Wu, Ji-En; Hor, T. S. Andy; Inorg. Chem. Front. 1 (2014) 705–; doi:10.1039/C4QI00081A

data_4348243
_publ_section_title
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 A biomimetic photoelectrochemical device from a molecular heterometallic
 sodium--manganese water splitting catalyst
;
_journal_issue                   9
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              705
_journal_paper_doi               10.1039/C4QI00081A
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C53 H40 Mn4 N8 Na6 O58.5'
_chemical_formula_weight         2082.63
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 110.496(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.236(2)
_cell_length_b                   26.324(4)
_cell_length_c                   16.580(2)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.96
_cell_measurement_theta_min      2.56
_cell_volume                     8272.9(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23951
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.4915
_exptl_absorpt_correction_T_min  0.3603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
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_refine_ls_number_reflns         7285
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_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1559P)^2^+69.3291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2655
_reflns_number_gt                5610
_reflns_number_total             7285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00081a2.cif
_cod_data_source_block           c302a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        8272.8(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C53 H40 Mn4 N8 Na6 O58.50'
_cod_database_code               4348243