Electrochemical Hydrogen Production in Acidic Water by an Azadithiolate Bridged Synthetic Hydrogenese Mimic: Role of Aqueous Solvation in Lowering Overpotential
Dey, Subal; Rana, Atanu; Dey, Somdatta Ghosh; Dey, Abhishek; ACS Catalysis 3 (2013) 429–; doi:10.1021/cs300835a

data_4507438
_publ_section_title
;
 Electrochemical Hydrogen Production in Acidic Water by an Azadithiolate
 Bridged Synthetic Hydrogenese Mimic: Role of Aqueous Solvation in
 Lowering Overpotential
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              429
_journal_paper_doi               10.1021/cs300835a
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C14 H8 Br Fe2 N O6 S2'
_chemical_formula_weight         541.94
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 86.307(4)
_cell_angle_gamma                80.513(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6922(17)
_cell_length_b                   10.824(3)
_cell_length_c                   11.227(3)
_cell_measurement_reflns_used    5650
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_cell_measurement_theta_max      31.53
_cell_measurement_theta_min      2.35
_cell_volume                     887.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    4.151
_exptl_absorpt_correction_T_max  0.7888
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Plate
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_exptl_crystal_density_method    'not measured'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
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_reflns_number_gt                2858
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs300835a_si_002.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        887.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507438