Chalcogenide Chemistry in Ionic Liquids: Nonlinear Optical Wave-Mixing Properties of the Double-Cubane Compound [Sb7S8Br2](AlCl4)3
Qichun Zhang; In Chung; Joon I. Jang; John B. Ketterson; Mercouri G. Kanatzidis; Journal of the American Chemical Society 131 (2009) 9896–9897; doi:10.1021/ja903881m

data_4104728
_publ_contact_author_address
;
Prof. Mercouri Kanatzidis
Department of Chemistry
Northwestern University
Evanston
IL 60208
UNITED STATES OF AMERICA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_name        'Prof. Mercouri G. Kanatzidis'
_publ_section_title
;
 Chalcogenide Chemistry in Ionic Liquids: Nonlinear Optical Wave-Mixing
 Properties of the Double-Cubane Compound [Sb7S8Br2](AlCl4)3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9896
_journal_page_last               9897
_journal_paper_doi               10.1021/ja903881m
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'Al3 Br2 Cl12 S8 Sb7'
_chemical_formula_weight         1774.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   none
_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            4
_cell_length_a                   11.989(2)
_cell_length_b                   16.896(3)
_cell_length_c                   17.378(4)
_cell_measurement_reflns_used    26128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      0.992
_cell_volume                     3520.2(12)
_computing_cell_refinement       X-area
_computing_data_collection       X-area
_computing_data_reduction        X-area
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       'profile data from \W 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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26128
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    9.024
_exptl_absorpt_correction_T_max  0.39387
_exptl_absorpt_correction_T_min  0.09932
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    3.349
_exptl_crystal_density_meas      3.349
_exptl_crystal_description       rod
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.228
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.079(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         7431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0318P)^2^+24.1829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                7004
_reflns_number_total             7431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903881m_si_002.cif
_cod_data_source_block           1
_cod_database_code               4104728