Engineering Second-Order Nonlinear Optical Activity by Means of a Noncentrosymmetric Distortion of the [Te−N]2Supramolecular Synthon
Cozzolino, Anthony F.; Yang, Qin; Vargas-Baca, Ignacio; Crystal Growth & Design 10 (2010) 4959–; doi:10.1021/cg101060s

data_4502118
_publ_section_title
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 Engineering Second-Order Nonlinear Optical Activity by Means of a
 Noncentrosymmetric Distortion of the [Te&#x2212;N]2Supramolecular Synthon
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4959
_journal_paper_doi               10.1021/cg101060s
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C13 H8 N2 O Te'
_chemical_formula_sum            'C13 H8 N2 O Te'
_chemical_formula_weight         335.81
_chemical_name_common            3-benzoylbenzo-2,1,3-telluradiazole
_chemical_name_systematic        3-benzoylbenzo-2,1,3-telluradiazole
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 96.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.614(16)
_cell_length_b                   7.750(11)
_cell_length_c                   14.29(2)
_cell_measurement_reflns_used    337
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.597
_cell_measurement_theta_min      3.867
_cell_volume                     1167(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'WINGX (Farrugia, 1999)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.839
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1246
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1187
_diffrn_reflns_theta_full        27.29
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_min         3.26
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.532
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995) & TWINABS (Sheldrick 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_recrystallization_method sublimation
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.259
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1187
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                935
_reflns_number_total             1187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101060s_si_003.cif
_cod_data_source_block           Cmpd_3d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_Hall     'P 2y'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4502118