Synthesis, crystal structure and third-order nonlinear optical (NLO) properties of a novel tetranuclear organometallic cluster [(?5?C5Me5)WS3Au]2
Lang, Jian-Ping; Yu, Hong; Ji, Shun-Jun; Sun, Zhen-Rong; Physical Chemistry Chemical Physics 5 (2003) 5127–; doi:10.1039/b308806e

data_7203851
_publ_section_title
;
 Synthesis, crystal structure and third-order nonlinear optical (NLO)
 properties of a novel tetranuclear organometallic cluster
 [(?5?C5Me5)WS3Au]2
;
_journal_issue                   22
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              5127
_journal_paper_doi               10.1039/b308806e
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C20 H30 Au2 S6 W2 '
_chemical_formula_sum            'C20 H30 Au2 S6 W2'
_chemical_formula_weight         1224.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.123(4)
_cell_length_b                   9.373(3)
_cell_length_c                   18.019(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.1
_cell_volume                     2759.2(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 2.00
_diffrn_measured_fraction_theta_max 2.00
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5022
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        2.96
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.374
_exptl_absorpt_correction_T_max  0.143
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.552
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2644
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w == 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                2644
_reflns_number_total             4856
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            215196.txt
_cod_data_source_block           '[Cp*WS3Au]2'
_cod_original_formula_sum        'C20 H30 Au2 S6 W2 '
_cod_database_code               7203851