Electrocatalytic Generation of H2 from Neutral Water in Acetonitrile Using Manganese Polypyridyl Complexes with Ligand Assistance
Richeson, Darrin; Rao, Gyandshwar Kumar; Jamshidi, Mohammad Parsa; Dawkins, Jeremy; Pell, Wendy; Korobkov, Ilia; Dalton Trans.  (2017) –; doi:10.1039/C7DT01039G

data_7042808
_publ_section_title
;
 Electrocatalytic Generation of H2 from Neutral Water in Acetonitrile
 Using Manganese Polypyridyl Complexes with Ligand Assistance
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01039G
_journal_year                    2017
_chemical_formula_sum            'C22 H21 Cl4 N4 O4 Re'
_chemical_formula_weight         733.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1np4fx
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-22 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                85.079(14)
_cell_angle_beta                 81.257(15)
_cell_angle_gamma                83.576(15)
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_cell_length_b                   10.896(3)
_cell_length_c                   11.559(3)
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_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.43
_cell_volume                     1327.5(6)
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_collection       'APEX II, Bruker (2012)'
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_computing_publication_material  'SHELXTL, Bruker (2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 0.899
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_diffrn_source                   'sealed X-ray tube'
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_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0258
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.2964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5253
_reflns_number_total             5591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01039g2.cif
_cod_data_source_block           dr129
_cod_original_cell_volume        1327.4(7)
_cod_database_code               7042808
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_shelx_estimated_absorpt_t_min   0.379
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_shelx_res_checksum              4045