Multifunctional Copper Dimer: Structure, Band Gap Energy, Catalysis, Magnetism, Oxygen Reduction Reaction and Proton Conductivity
mandal, sukhendu; sarkar, debraj; Rao, Purnachandra; Aiyappa, Harshitha Barike; Kurungot, Sreekumar; Mandal, sudip; Ramanujam, Kothandaraman; RSC Adv.  (2016) –; doi:10.1039/C6RA05961A

data_7224826
_publ_section_title
;
 Multifunctional Copper Dimer: Structure, Band Gap Energy, Catalysis,
 Magnetism, Oxygen Reduction Reaction and Proton Conductivity
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA05961A
_journal_year                    2016
_chemical_formula_sum            'C17 H15 Cu N3 O10 S2'
_chemical_formula_weight         548.98
_chemical_name_common            coppercompound
_chemical_name_systematic
;
 ?
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-10-29 deposited with the CCDC.
2016-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.071(2)
_cell_angle_beta                 94.009(2)
_cell_angle_gamma                112.747(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1350(4)
_cell_length_b                   11.0789(5)
_cell_length_c                   11.9804(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1112.81(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19927
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.378
_diffrn_reflns_theta_min         2.428
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       platelike
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.8606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4869
_reflns_number_total             5544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra05961a2.cif
_cod_data_source_block           compound1
_cod_database_code               7224826
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.908
_shelxl_version_number           2014-3
_shelx_res_checksum              28753