Activation and amplification of the third-order NLO and luminescent responses of a precursor cluster by a supramolecular approach
Xi Chen; Hong-Xi Li; Zhi-Yuan Zhang; Wei Zhao; Jian-Ping Lang; Brendan F. Abrahams; Chem.Commun. 48 (2012) 4480–; doi:10.1039/c2cc30581j

data_7107606
_publ_section_title
;
 Activation and amplification of the third-order NLO and luminescent
 responses of a precursor cluster by a supramolecular approach
;
_journal_name_full               Chem.Commun.
_journal_page_first              4480
_journal_paper_doi               10.1039/c2cc30581j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C58 H84 B2 Cu10 K N26 O6 S6 W2, C4 N, C N, 2(C)'
_chemical_formula_sum            'C65 H84 B2 Cu10 K N28 O6 S6 W2'
_chemical_formula_weight         2609.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.165(3)
_cell_length_b                   26.907(5)
_cell_length_c                   23.715(5)
_cell_measurement_temperature    293(2)
_cell_volume                     9258(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  MoK\a
_diffrn_measurement_method       'fine-focus sealed tube'
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25302
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    4.960
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5124.0
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         10517
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                8645
_reflns_number_total             10606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30581j.txt
_cod_data_source_block           2
_cod_original_cell_volume        9258(3)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C65 H84 B2 Cu10 K N28 O6 S6 W2 '
_cod_database_code               7107606