Zinc(II)- and Copper(I)-Mediated Large Two-Photon Absorption Cross Sections in a Bis-cinnamaldiminato Schiff Base
Sanjib Das; Amit Nag; Debabrata Goswami; Parimal K. Bharadwaj; Journal of the American Chemical Society 128 (2006) 402–403; doi:10.1021/ja056771q

data_4110370
_publ_section_title
;
 Zinc(II)- and Copper(I)-Mediated Large Two-Photon Absorption Cross
 Sections in a Bis-cinnamaldiminato Schiff Base
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              402
_journal_page_last               403
_journal_paper_doi               10.1021/ja056771q
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C30 H30 N6 Zn1'
_chemical_formula_sum            'C30 H30 N6 Zn'
_chemical_formula_weight         539.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.995(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.025(4)
_cell_length_b                   23.927(11)
_cell_length_c                   15.071(7)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      +28.0
_cell_measurement_theta_min      -28.0
_cell_volume                     2878(2)
_computing_cell_refinement       'SAINT 6.45  (Brucker, 2003)'
_computing_data_collection       'SMART 5.628 (Brucker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Brucker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Brucker SMART APEX'
_diffrn_measurement_method       /w-scans
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18956
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.9170
_exptl_absorpt_correction_T_min  0.8718
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                4331
_reflns_number_total             7033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja056771qsi20051011_032011.cif
_cod_data_source_block           Compound
_cod_original_formula_sum        'C30 H30 N6 Zn1'
_cod_database_code               4110370