The synthesis, structure and third-order nonlinear optical effect of a new 2D cluster polymer based on a [WS4Cu4]2+ SBU and 1,2-di(pyridin-4-yl)ethane
Zhang, Ming-Dao; Qin, Ling; Yao, Xiao-Qiang; Yang, Qing-Xiang; Guo, Zi-Jian; Zheng, He-Gen; CrystEngComm 15 (2013) 7354–; doi:10.1039/c3ce41033a

data_7210973
_publ_section_title
;
 The synthesis, structure and third-order nonlinear optical effect of a
 new 2D cluster polymer based on a [WS4Cu4]2+ SBU and
 1,2-di(pyridin-4-yl)ethane
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              7354
_journal_paper_doi               10.1039/c3ce41033a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C24 H24 Cu4 I2 N4 S4 W'
_chemical_formula_sum            'C24 H24 Cu4 I2 N4 S4 W'
_chemical_formula_weight         1188.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3967(3)
_cell_length_b                   9.3967(3)
_cell_length_c                   32.3703(18)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.374
_cell_measurement_theta_min      2.258
_cell_volume                     2858.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            15761
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    4.708
_exptl_absorpt_correction_T_max  0.355
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.566
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+6.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                2322
_reflns_number_total             2510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41033a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               7210973