Use of Metalloligands [CuL] (H2L = Salen Type Di-Schiff Bases) in the Formation of Heterobimetallic Copper(II)-Uranyl Complexes: Photophysical Investigations, Structural Variations, and Theoretical Calculations
Soumavo Ghosh; Saptarshi Biswas; Antonio Bauzá; Miquel Barceló-Oliver; Antonio Frontera; Ashutosh Ghosh; Inorganic Chemistry 52 (2013) 7508–7523; doi:10.1021/ic400422d

data_4335338
_publ_contact_author_address
;
Department of Chemistry,
University of the Balearic Islands,
campus UIB, cta. Valldemossa km 7.5, Ed. Mateu Orfila
Palma de Mallorca E-07122,
SPAIN
;
_publ_contact_author_email       miquel.barcelo@uib.es
_publ_contact_author_fax         0034971173426
_publ_contact_author_name        'Barcel\'o-Oliver, Miquel'
_publ_contact_author_phone       0034971173199
_publ_section_title
;
 Use of Metalloligands [CuL] (H2L = Salen Type Di-Schiff Bases) in the
 Formation of Heterobimetallic Copper(II)-Uranyl Complexes: Photophysical
 Investigations, Structural Variations, and Theoretical Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7508
_journal_page_last               7523
_journal_paper_doi               10.1021/ic400422d
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C19 H20 Cu1 N4 O10 U1'
_chemical_formula_sum            'C19 H20 Cu N4 O10 U'
_chemical_formula_weight         765.96
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-04-17T14:17:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5250(19)
_cell_length_b                   20.136(2)
_cell_length_c                   6.1995(7)
_cell_measurement_reflns_used    13291
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.42
_cell_measurement_wavelength     0.71073
_cell_volume                     2312.5(4)
_computing_cell_refinement       'Bruker SMART APEX2'
_computing_data_collection       'Bruker SMART APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            13291
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    7.976
_exptl_absorpt_correction_T_max  0.2984
_exptl_absorpt_correction_T_min  0.1426
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.2
_exptl_crystal_description       prism
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         6.318
_refine_diff_density_min         -2.841
_refine_diff_density_rms         0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.095
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+271.3781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2702
_refine_ls_wR_factor_ref         0.2824
_reflns_number_gt                1686
_reflns_number_total             2084
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic400422d_si_002.cif
_cod_data_source_block           68
_cod_database_code               4335338