Nucleophile and Base Differentiation of Pyridine in Reaction with Tetrahalocatechols and the Formation of Manganese(III)-Catecholate and Pyridinium-Catecholate Complexes for the in situ Generation of Hydrogen Peroxide from Dioxygen
Bakewell, Nicholas Owen; Thavarajah, Rumintha; Motevalli, Majid; Sheriff, Tippu S.; New Journal of Chemistry  (2017) –; doi:10.1039/C7NJ02725G

data_7056746
_publ_section_title
;
 Nucleophile and Base Differentiation of Pyridine in Reaction with
 Tetrahalocatechols and the Formation of Manganese(III)-Catecholate and
 Pyridinium-Catecholate Complexes for the in situ Generation of Hydrogen
 Peroxide from Dioxygen
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/C7NJ02725G
_journal_year                    2017
_chemical_formula_moiety         'C6 H1 Cl4  O2, C5 H6 N'
_chemical_formula_sum            'C11 H7 Cl4 N O2'
_chemical_formula_weight         326.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-07-24 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.815(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.155(18)
_cell_length_b                   8.049(5)
_cell_length_c                   18.643(11)
_cell_measurement_reflns_used    8696
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      37.4748
_cell_measurement_theta_min      2.7959
_cell_volume                     2571(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24269
_diffrn_reflns_theta_full        37.55
_diffrn_reflns_theta_max         37.55
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         6746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0431P)^2^+0.7095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                5330
_reflns_number_total             6746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02725g2.cif
_cod_data_source_block           RT_CL_2Re_1R
_cod_original_cell_volume        2571.(3)
_cod_database_code               7056746
_shelx_res_checksum              30782