Elucidating the origins of enhanced CO<sub>2</sub> reduction in manganese electrocatalysts bearing pendant hydrogen-bond donors.
Tignor, Steven E.; Shaw, Travis W.; Bocarsly, Andrew B.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12730–12737; doi:10.1039/c9dt02060h

data_7700703
_publ_section_title
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 Elucidating the origins of enhanced CO<sub>2</sub> reduction in manganese
 electrocatalysts bearing pendant hydrogen-bond donors.
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_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12730
_journal_page_last               12737
_journal_paper_doi               10.1039/c9dt02060h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C19 H12 Br Mn N2 O4'
_chemical_formula_weight         467.16
_chemical_name_common            5-OH
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2019-03-12 deposited with the CCDC.    2019-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.8861(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.7689(16)
_cell_length_b                   8.7144(6)
_cell_length_c                   18.1821(11)
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      37.8296
_cell_measurement_theta_min      2.6107
_cell_volume                     3639.9(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.4'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            98623
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'translucent intense orange'
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         8837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+2.9554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                7968
_reflns_number_total             8837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02060h2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7700702--7700703.cif.'
_cod_database_code               7700703
_shelx_res_checksum              8298
_publcif_funding_html
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