Subtle Structural Changes in (Cu(II)L)2Mn(II) Complexes To Induce Heterometallic Cooperative Catalytic Oxidase Activities on Phenolic Substrates (H2L = Salen Type Unsymmetrical Schiff Base).
Mahapatra, Prithwish; Ghosh, Soumavo; Giri, Sanjib; Rane, Vinayak; Kadam, Ramakant; Drew, Michael G. B.; Ghosh, Ashutosh; Inorganic chemistry 56 (2017) 5105–5121; doi:10.1021/acs.inorgchem.7b00253

data_4345836
_publ_section_title
;
 Subtle Structural Changes in (Cu(II)L)2Mn(II) Complexes To Induce
 Heterometallic Cooperative Catalytic Oxidase Activities on Phenolic
 Substrates (H2L = Salen Type Unsymmetrical Schiff Base).
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5105
_journal_page_last               5121
_journal_paper_doi               10.1021/acs.inorgchem.7b00253
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C36 H36 Cl Cu2 Mn N7 O10'
_chemical_formula_weight         944.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.317(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.260(5)
_cell_length_b                   10.146(2)
_cell_length_c                   15.128(2)
_cell_measurement_reflns_used    9407
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.28
_cell_volume                     3860.4(12)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_sigmaI/netI    0.1238
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9407
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.600
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.1073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1254P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2470
_reflns_number_gt                3760
_reflns_number_total             4660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00253_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        3860.5(12)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4345836