Manganese Tricarbonyl Complexes with Asymmetric 2-Iminopyridine Ligands: Toward Decoupling Steric and Electronic Factors in Electrocatalytic CO<sub>2</sub> Reduction.
Spall, Steven J. P.; Keane, Theo; Tory, Joanne; Cocker, Dean C.; Adams, Harry; Fowler, Hannah; Meijer, Anthony J. H. M.; Hartl, František; Weinstein, Julia A.; Inorganic chemistry 55 (2016) 12568–12582; doi:10.1021/acs.inorgchem.6b01477

data_4348649
_publ_section_title
;
 Manganese Tricarbonyl Complexes with Asymmetric 2-Iminopyridine Ligands:
 Toward Decoupling Steric and Electronic Factors in Electrocatalytic
 CO<sub>2</sub> Reduction.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12568
_journal_page_last               12582
_journal_paper_doi               10.1021/acs.inorgchem.6b01477
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C15 H10 Br Mn N2 O3'
_chemical_formula_sum            'C15 H10 Br Mn N2 O3'
_chemical_formula_weight         401.10
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 99.527(2)
_cell_angle_gamma                90
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_cell_length_b                   8.9901(4)
_cell_length_c                   13.8800(6)
_cell_measurement_reflns_used    5056
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.94
_cell_measurement_theta_min      5.89
_cell_volume                     1516.24(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0935
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_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         65.157
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_exptl_absorpt_coefficient_mu    10.292
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0657
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+5.5512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0888
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_reflns_number_total             2586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01477_si_002.cif
_cod_data_source_block           mnimp_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4348649
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.371
_shelx_estimated_absorpt_t_max   0.577
_shelx_res_checksum              46372
_shelx_hkl_checksum              37924