Catecholase activity of Mannich-based dinuclear CuIIcomplexes with theoretical modeling: new insight into the solvent role in the catalytic cycle
Sanyal, Ria; Kundu, Priyanka; Rychagova, Elena; Zhigulin, Grigory; Ketkov, Sergey; Ghosh, Bipinbihari; Chattopadhyay, Shyamal Kumar; Zangrando, Ennio; Das, Debasis; New J. Chem. 40 (2016) 6623–; doi:10.1039/C6NJ00105J

data_7055574
_publ_section_title
;
 Catecholase activity of Mannich-based dinuclear CuIIcomplexes with
 theoretical modeling: new insight into the solvent role in the catalytic
 cycle
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6623
_journal_paper_doi               10.1039/C6NJ00105J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C26 H38 Cl2 Cu2 N2 O6, 2(Cl O4), H2 O'
_chemical_formula_sum            'C26 H40 Cl4 Cu2 N2 O15'
_chemical_formula_weight         889.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-05-05 deposited with the CCDC.
2016-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.974(2)
_cell_angle_beta                 92.990(2)
_cell_angle_gamma                114.8160(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7971(4)
_cell_length_b                   11.2747(4)
_cell_length_c                   18.5531(9)
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.23
_cell_volume                     1828.20(13)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.03 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0266
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24997
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_min         1.117
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9925
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+1.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7071
_reflns_number_total             9925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00105j2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055573--7055576.cif.
;
_cod_database_code               7055574
_shelxl_version_number           2014/6
_shelx_res_checksum              50564