Copper(II) Complexes of salen Analogues with Two Differently Substituted (Push−Pull) Salicylaldehyde Moieties. A Study on the Modulation of Electronic Asymmetry and Nonlinear Optical Properties
Rigamonti, Luca; Demartin, Francesco; Forni, Alessandra; Righetto, Stefania; Pasini, Alessandro; Inorganic Chemistry 45 (2006) 10976–10989; doi:10.1021/ic0613513

data_4333064
_publ_section_title
;
 Copper(II) Complexes of salen Analogues with Two Differently Substituted
 (Push&#x2212;Pull) Salicylaldehyde Moieties. A Study on the Modulation of
 Electronic Asymmetry and Nonlinear Optical Properties
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10976
_journal_page_last               10989
_journal_paper_doi               10.1021/ic0613513
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C19 H18 Cl3 Cu N3 O5'
_chemical_formula_weight         538.25
_space_group_IT_number           2
_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
_cell_angle_alpha                111.560(10)
_cell_angle_beta                 105.250(10)
_cell_angle_gamma                103.710(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0890(10)
_cell_length_b                   11.3470(10)
_cell_length_c                   11.5330(10)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.39
_cell_volume                     1099.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9936
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pseudoprism
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0754
_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^)+(0.1444P)^2^+0.7880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2629
_reflns_number_gt                2173
_reflns_number_total             4305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0613513sup1.cif
_cod_data_source_block           1o
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333064