A new dinuclear Cu^II^‒Lu^III^ complex with a salen-type Schiff base ligand
Sui, Yan; Xiao, Yi-An; Fang, Xiao-Niu; Zeng, Xi-Rui; Li, Meng-Hua; Acta Crystallographica Section E 62 (2006) m3205–m3207; doi:10.1107/S160053680604565X

data_2211250
_publ_section_title
;
 A new dinuclear Cu^II^--Lu^III^ complex with a salen-type Schiff base
 ligand
;
_journal_coeditor_code           AT2141
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3205
_journal_page_last               m3207
_journal_paper_doi               10.1107/S160053680604565X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu Lu (C20 H22 N2 O4) (N O3)3]'
_chemical_formula_moiety         'C20 H22 Cu Lu N5 O13'
_chemical_formula_sum            'C20 H22 Cu Lu N5 O13'
_chemical_formula_weight         778.94
_chemical_name_systematic
;
{6,6'-Diethoxy-2,2'-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}trinitratolutetium(III)copper(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5948(3)
_cell_length_b                   13.8147(4)
_cell_length_c                   21.1553(7)
_cell_measurement_reflns_used    18360
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.76
_cell_volume                     2511.87(14)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  APEX2
_computing_structure_solution    APEX2
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18360
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.832
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.527
_refine_diff_density_min         -2.395
_refine_ls_abs_structure_details 'Flack (1983), with 2476 Freidel pairs'
_refine_ls_abs_structure_Flack   0.156(16)
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'APEX2 (Bruker, 2004)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0975P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                4572
_reflns_number_total             5736
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2141.cif
_cod_data_source_block           I
_cod_database_code               2211250
_cod_database_fobs_code          2211250