Radical pathways and O2 participation in benzyl alcohol oxidation, and catechol and o-aminophenol oxidase activity studies with novel zinc complexes: an experimental and theoretical investigation
Dhara, Ashish Kumar; Singh, Udai P.; Ghosh, Kaushik; Inorganic Chemistry Frontiers 3 (2016) 1543–; doi:10.1039/C6QI00356G

data_4349553
_publ_section_title
;
 Radical pathways and O2 participation in benzyl alcohol oxidation, and
 catechol and o-aminophenol oxidase activity studies with novel zinc
 complexes: an experimental and theoretical investigation
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1543
_journal_paper_doi               10.1039/C6QI00356G
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C38 H32 Cl2 N6 O4 Zn2'
_chemical_formula_sum            'C38 H32 Cl2 N6 O4 Zn2'
_chemical_formula_weight         838.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-18 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                84.49(3)
_cell_angle_beta                 89.19(3)
_cell_angle_gamma                63.54(3)
_cell_formula_units_Z            2
_cell_length_a                   11.506(7)
_cell_length_b                   11.966(7)
_cell_length_c                   15.127(9)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      1.91
_cell_volume                     1855(2)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SAINT'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.948
_diffrn_measured_fraction_theta_max 1.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12068
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0029(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         4503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                2941
_reflns_number_total             6487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00356g2.cif
_cod_data_source_block           ups2038kgad_171_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1854.9(19)
_cod_database_code               4349553