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_7059446
_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 Cu2 N4 O8 S2, C4 H6 O4 S'
_chemical_formula_sum            'C36 H30 Cu2 N4 O12 S3'
_chemical_formula_weight         933.95
_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     direct
_audit_creation_date             2018-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-25 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.5070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9587(3)
_cell_length_b                   14.3738(3)
_cell_length_c                   13.6489(3)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.25
_cell_volume                     3566.15(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SIR97 (Burla et al.,  2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.9968
_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  0.0419
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28075
_diffrn_reflns_theta_full        25.0489
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1050 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.8553.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.7394
_exptl_crystal_description       block
_exptl_crystal_F_000             1909.0694
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.8697
_refine_diff_density_min         -0.6273
_refine_diff_density_rms         0.0838
_refine_ls_d_res_high            0.8393
_refine_ls_d_res_low             7.1869
_refine_ls_goodness_of_fit_ref   1.0666
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    25
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0666
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0316P)^2^+13.7133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              -22
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2834
_reflns_number_total             3142
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj00605j2.cif
_cod_data_source_block           t1
_cod_depositor_comments
;Adding full bibliography for 7059446--7059447.cif.

 Adding full bibliography for 7059446--7059447.cif.
;
_cod_database_code               7059446
_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), C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'