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#$Date: 2016-03-24 02:02:04 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179552 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/21/4502116.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4502116
loop_
_publ_author_name
'Cozzolino, Anthony F.'
'Yang, Qin'
'Vargas-Baca, Ignacio'
_publ_section_title
;
 Engineering Second-Order Nonlinear Optical Activity by Means of a
 Noncentrosymmetric Distortion of the [Te−N]2Supramolecular Synthon
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4959
_journal_paper_doi               10.1021/cg101060s
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C4 N4 Te'
_chemical_formula_sum            'C4 N4 Te'
_chemical_formula_weight         231.68
_chemical_name_common            3,4-dicyano-1,2,5-telluradiazole
_chemical_name_systematic        3,4-dicyano-1,2,5-telluradiazole
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   5.983(2)
_cell_length_b                   7.781(3)
_cell_length_c                   12.932(5)
_cell_measurement_reflns_used    1251
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.647
_cell_measurement_theta_min      3.150
_cell_volume                     602.0(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9691
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         3.06
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.840
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995) & SADABS (Sheldrick 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_recrystallization_method sublimation
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.302
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.211
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.24(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0451
_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/[σ²(Fo²)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                1605
_reflns_number_total             2087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101060s_si_001.cif
_cod_data_source_block           Cmpd_1b
_cod_database_code               4502116
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
Te1 Te 0.96380(8) 0.41486(5) 0.23256(3) 0.02482(12) Uani 1 1 d
N1 N 1.1709(9) 0.5806(8) 0.3056(4) 0.0263(11) Uani 1 1 d
C3 C 1.4964(12) 0.5893(9) 0.4146(5) 0.0294(15) Uani 1 1 d
N2 N 1.1693(10) 0.2370(7) 0.2978(4) 0.0248(12) Uani 1 1 d
C2 C 1.3277(13) 0.3137(8) 0.3497(6) 0.0232(15) Uani 1 1 d
C1 C 1.3274(13) 0.4989(8) 0.3551(5) 0.0221(15) Uani 1 1 d
C4 C 1.4936(15) 0.2099(8) 0.4025(5) 0.0313(19) Uani 1 1 d
N3 N 1.6351(14) 0.6550(9) 0.4616(6) 0.0427(18) Uani 1 1 d
N4 N 1.6301(15) 0.1285(9) 0.4416(6) 0.0409(18) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1 0.0338(2) 0.01937(16) 0.02132(17) 0.00013(16) -0.00274(17) -0.00021(18)
N1 0.036(3) 0.022(2) 0.021(2) 0.003(3) -0.001(2) 0.000(3)
C3 0.034(5) 0.027(3) 0.027(3) 0.003(3) 0.002(3) 0.000(4)
N2 0.029(3) 0.022(2) 0.023(3) 0.002(2) -0.003(2) 0.002(3)
C2 0.030(4) 0.021(3) 0.019(3) 0.000(2) -0.002(3) -0.002(3)
C1 0.031(5) 0.020(3) 0.015(3) -0.003(2) 0.001(3) 0.000(3)
C4 0.043(6) 0.027(3) 0.024(3) 0.002(2) -0.001(3) 0.003(3)
N3 0.038(5) 0.050(4) 0.040(4) -0.008(3) -0.004(4) -0.007(3)
N4 0.054(5) 0.038(4) 0.031(4) -0.003(3) -0.003(3) 0.006(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Te1 N2 82.5(2)
C1 N1 Te1 111.1(5)
N3 C3 C1 177.3(8)
C2 N2 Te1 109.9(4)
N2 C2 C1 118.7(7)
N2 C2 C4 118.9(6)
C1 C2 C4 122.3(7)
N1 C1 C2 117.7(7)
N1 C1 C3 121.7(6)
C2 C1 C3 120.6(7)
N4 C4 C2 177.7(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Te1 N1 2.022(6)
Te1 N2 2.035(6)
N1 C1 1.300(9)
C3 N3 1.149(10)
C3 C1 1.452(10)
N2 C2 1.306(9)
C2 C1 1.443(8)
C2 C4 1.450(10)
C4 N4 1.151(10)
