The importance of unconventional C–H•••π(SCN) interactions in stabilizing the unexpected syn/anti arrangement of pendant alkoxy side arms in two manganese(IV) Schiff base complexes: Exploration of catechol oxidase and phenoxazinone synthase like activities
Chattopadhyay, Shouvik; Sarkar, Nandita; Harms, Klaus; Frontera, Antonio; New J. Chem. 41 (2017) 8053–8065; doi:10.1039/C7NJ00766C

data_7056347
_publ_section_title
;
 The importance of unconventional C--H&#x2022;&#x2022;&#x2022;\p(SCN)
 interactions in stabilizing the unexpected syn/anti arrangement of
 pendant alkoxy side arms in two manganese(IV) Schiff base complexes:
 Exploration of catechol oxidase and phenoxazinone synthase like
 activities
;
_journal_issue                   16
_journal_name_full               'New J. Chem.'
_journal_page_first              8053
_journal_page_last               8065
_journal_paper_doi               10.1039/C7NJ00766C
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C27 H35 Mn N3 O8 S'
_chemical_formula_sum            'C27 H35 Mn N3 O8 S'
_chemical_formula_weight         616.58
_chemical_name_common            S113
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-08 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.857(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7379(5)
_cell_length_b                   14.9326(7)
_cell_length_c                   18.4749(9)
_cell_measurement_reflns_used    9327
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.4943
_cell_measurement_theta_min      2.8816
_cell_volume                     2849.6(2)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95272
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.584
_diffrn_reflns_theta_min         2.398
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8730
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0219P)^2^+4.9452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7682
_reflns_number_total             8730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00766c2.cif
_cod_data_source_block           1
_cod_database_code               7056347
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.862
_shelx_res_checksum              33563