Exploring catecholase activity in dinuclear Mn(ii) and Cu(ii) complexes: an experimental and theoretical approach
Ahmad, M. Shahwaz; Khalid, Mohd; Khan, M. Shahnawaz; Shahid, M.; Ahmad, Musheer; Monika,; Ansari, Azaj; Ashafaq, Mo; New Journal of Chemistry 44 (2020) 7998–8009; doi:10.1039/D0NJ00605J

data_7059447
_publ_section_title
;
 Exploring catecholase activity in dinuclear Mn(ii) and Cu(ii) complexes:
 an experimental and theoretical approach
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7998
_journal_page_last               8009
_journal_paper_doi               10.1039/D0NJ00605J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C32 H24 Mn2 N4 O8 S2'
_chemical_formula_sum            'C32 H24 Mn2 N4 O8 S2'
_chemical_formula_weight         766.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-01-25 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.184(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.306(12)
_cell_length_b                   13.387(8)
_cell_length_c                   13.863(8)
_cell_measurement_reflns_used    8947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.085
_cell_measurement_theta_min      2.627
_cell_volume                     3711(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9852
_diffrn_measured_fraction_theta_max 0.9852
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17785
_diffrn_reflns_theta_full        23.3444
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.5233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1455 before and 0.1105 after correction.
The Ratio of minimum to maximum transmission is 0.7026.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.3719
_exptl_crystal_description       needle
_exptl_crystal_F_000             1564.4358
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.0276
_refine_diff_density_min         -0.7195
_refine_diff_density_rms         0.1240
_refine_ls_d_res_high            0.8968
_refine_ls_d_res_low             7.7524
_refine_ls_goodness_of_fit_ref   1.0675
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0675
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1270P)^2^+31.4730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2390
_refine_ls_wR_factor_ref         0.2705
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1885
_reflns_number_total             2659
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj00605j2.cif
_cod_data_source_block           3i
_cod_depositor_comments
;Adding full bibliography for 7059446--7059447.cif.

 Adding full bibliography for 7059446--7059447.cif.
;
_cod_database_code               7059447
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C15(H15a,H15b)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C1(H1), C2(H2), C3(H3), C10(H10), C9(H9), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'