Exploring the effect of axial ligand substitution (X = Br, NCS, CN) on the photodecomposition and electrochemical activity of [MnX(N-C)(CO)3] complexes.
Agarwal, Jay; Stanton Iii, Charles J.; Shaw, Travis W.; Vandezande, Jonathon E.; Majetich, George F.; Bocarsly, Andrew B.; Schaefer Iii, Henry F.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2122–2131; doi:10.1039/c4dt03079f

data_7033328
_publ_section_title
;
 Exploring the effect of axial ligand substitution (X = Br, NCS, CN) on
 the photodecomposition and electrochemical activity of [MnX(N-C)(CO)3]
 complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2122
_journal_page_last               2131
_journal_paper_doi               10.1039/c4dt03079f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C17 H13 Br Mn N3 O3'
_chemical_formula_weight         442.15
_chemical_name_systematic
;
 ?
;
_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   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-06-14 deposited with the CCDC.
2014-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                83.171(2)
_cell_angle_beta                 84.768(2)
_cell_angle_gamma                79.192(2)
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_cell_length_c                   12.8037(15)
_cell_measurement_reflns_used    6954
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      2.39
_cell_volume                     866.26(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0208
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         29.999
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_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER 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_number_parameters     226
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.3932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0746
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_reflns_number_gt                4374
_reflns_number_total             5022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03079f2.cif
_cod_data_source_block           j4
_cod_depositor_comments
'Adding full bibliography for 7033325--7033329.cif.'
_cod_database_code               7033328
_shelx_estimated_absorpt_t_min   0.394
_shelx_estimated_absorpt_t_max   0.537
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_shelx_res_checksum              41973