Conformation versus Coordination: Synthesis and Structural Investigations of Tellurium(II) Dithiolates Derived from β-Donor-Substituted Thiols
Holger Fleischer; Dieter Schollmeyer; Inorganic Chemistry 41 (2002) 4739–4747; doi:10.1021/ic020277v

data_4318448
_publ_section_title
;
 Conformation versus Coordination: Synthesis and Structural Investigations
 of Tellurium(II) Dithiolates Derived from \b-Donor-Substituted Thiols
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4739
_journal_page_last               4747
_journal_paper_doi               10.1021/ic020277v
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C12 H12 N2 S2 Te'
_chemical_formula_weight         375.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.2853(2)
_cell_length_b                   19.0645(3)
_cell_length_c                   14.0781(3)
_cell_measurement_reflns_used    5362
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.5
_cell_volume                     2750.65(9)
_computing_cell_refinement       saint
_computing_data_collection       saint
_computing_data_reduction        saint
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      186(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'CCD Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20137
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.80
_diffrn_source                   'sealed Tube'
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_T_max  0.592
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Blessing
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0623
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                5742
_reflns_number_total             6802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020277v_4.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4318448