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_4502117
_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
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_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         'C6 H2 Cl2 N2 Te'
_chemical_formula_sum            'C6 H2 Cl2 N2 Te'
_chemical_formula_weight         300.60
_chemical_name_common            5,6-dichlorobenzo-2,1,3-telluradiazole
_chemical_name_systematic        5,6-dichlorobenzo-2,1,3-telluradiazole
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            8
_cell_length_a                   7.5883(15)
_cell_length_b                   7.7441(15)
_cell_length_c                   28.008(6)
_cell_measurement_reflns_used    670
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.542
_cell_measurement_theta_min      2.903
_cell_volume                     1645.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT and SADABS (Sheldrick, 1996)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\w 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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            12426
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.45
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker Mo rotating-anode generator '
_exptl_absorpt_coefficient_mu    4.192
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995) & SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_recrystallization_method pyridine
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.695
_refine_diff_density_min         -2.108
_refine_diff_density_rms         0.327
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.38(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3614
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0698P)^2^+30.4153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                2562
_reflns_number_total             3614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101060s_si_002.cif
_cod_data_source_block           Cmpd_3c
_cod_depositor_comments
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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 
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_cod_database_code               4502117