A Polar and Chiral Indium Telluride Featuring Supertetrahedral T2 Clusters and Nonlinear Optical Second Harmonic Generation
Zhang, Qichun; Chung, In; Jang, Joon I.; Ketterson, John B.; Kanatzidis, Mercouri G.; Chemistry of Materials 21 (2009) 12–; doi:10.1021/cm8027516

data_4000975
_publ_section_title
;
 A Polar and Chiral Indium Telluride Featuring Supertetrahedral T2
 Clusters and Nonlinear Optical Second Harmonic Generation
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              12
_journal_paper_doi               10.1021/cm8027516
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'C11 H44 In6 N11 Te9'
_chemical_formula_weight         2167.89
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.6147(2)
_cell_length_b                   11.6147(2)
_cell_length_c                   51.9135(15)
_cell_measurement_reflns_used    23365
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.17
_cell_volume                     6064.9(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1146
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            14038
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_interval_count 0.3
_diffrn_standards_interval_time  60
_exptl_absorpt_coefficient_mu    9.750
_exptl_absorpt_correction_T_max  0.5222
_exptl_absorpt_correction_T_min  0.3117
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.038
_refine_diff_density_max         2.062
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.455
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.108
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+942.1624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                3399
_reflns_number_total             3777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8027516_si_002.cif
_cod_data_source_block           1s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P6(1)
_cod_database_code               4000975