A discrete Cu<sub>2</sub>(Pd-bpy)<sub>2</sub>L<sub>2</sub> heterometallic compound with superoxide dismutase enzyme like activity.
Mishra, Soumya; Paital, Biswaranjan; Sahoo, Himansu Sekhar; Pati, Samar Gaurav; Tripathy, Debakanta; Debata, Niladri Bihari; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8850–8854; doi:10.1039/d0dt00920b

data_7704664
_publ_section_title
;
 A discrete Cu<sub>2</sub>(Pd-bpy)<sub>2</sub>L<sub>2</sub> heterometallic
 compound with superoxide dismutase enzyme like activity.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8850
_journal_page_last               8854
_journal_paper_doi               10.1039/d0dt00920b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C40 H48 Cu2 N16 O2 Pd2, 2(N O3), O'
_chemical_formula_sum            'C40 H48 Cu2 N18 O9 Pd2'
_chemical_formula_weight         1264.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-24
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6020)
;
_audit_update_record
;
2020-02-25 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.348(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6397(5)
_cell_length_b                   10.4800(2)
_cell_length_c                   26.8204(6)
_cell_measurement_reflns_used    6031
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.616
_cell_measurement_theta_min      3.402
_cell_volume                     5892.7(2)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.616
_diffrn_reflns_theta_min         3.402
_exptl_absorpt_coefficient_mu    6.165
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       Block
_exptl_crystal_F_000             2544
_exptl_crystal_recrystallization_method 'Vapour deposition'
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+11.8746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4840
_reflns_number_total             6031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00920b2.cif
_cod_data_source_block           csp_db-1
_cod_depositor_comments          'Adding full bibliography for 7704664.cif.'
_cod_database_code               7704664
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O4(H4A,H4B)
2.b Ternary CH refined with riding coordinates:
 N6(H6), N5(H5)
2.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C14(H14A,H14B), C16(H16A,H16B), C15(H15A,H15B)
2.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C11(H11), C19(H19), C12(H12), C4(H4), C1(H1), C10(H10), C2(H2),
 C3(H3), C8(H8), C9(H9), C7(H7)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              22931
_shelx_fab_checksum              3448
_olex2_submission_special_instructions 'No special instructions were received'