Bromobis(dimethyldithiocarbamato)(4-methoxyphenyl)tellurium(IV) Dichloromethane Hemisolvate, <i>p</i>-MeOC~6~H~4~Te(Me~2~NCS~2~)~2~Br.0.5CH~2~Cl~2~
Husebye, S.; Kudis, S.; Lindeman, S. V.; Acta Crystallographica Section C 52 (1996) 429–432; doi:10.1107/S0108270195004914

data_2004528
_publ_section_title
;
 Bromobis(dimethyldithiocarbamato)(4-methoxyphenyl)tellurium(IV)
 Dichloromethane Hemisolvate,
 <i>p</i>-MeOC~6~H~4~Te(Me~2~NCS~2~)~2~Br.0.5CH~2~Cl~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              429
_journal_page_last               432
_journal_paper_doi               10.1107/S0108270195004914
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C13 H19 Br N2 O S4 Te, 0.45(C H2 Cl2)'
_chemical_formula_moiety         'C13 H19 Br N2 O S4 Te, 0.45(C H2 Cl2)'
_chemical_formula_sum            'C13.45 H19.9 Br Cl0.9 N2 O S4 Te'
_chemical_formula_weight         593.27
_chemical_melting_point          187
_chemical_name_systematic
;
 Bromobis(dimethyldithiocarbamato)-4-methoxyphenyltellurium(IV)
 dichloromethane hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.156(5)
_cell_length_b                   13.324(2)
_cell_length_c                   17.564(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.59
_cell_measurement_theta_min      10.86
_cell_volume                     2142.4(12)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6554
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        6.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.760
_exptl_absorpt_correction_T_max  .642
_exptl_absorpt_correction_T_min  .480
_exptl_absorpt_correction_type   'numerical (Gaussian method)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .14
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.144
_refine_ls_goodness_of_fit_obs   1.329
_refine_ls_hydrogen_treatment
;
H atoms refined as riding using a rotating model
with U~iso~ refined by groups
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         6194
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.293
_refine_ls_restrained_S_obs      1.329
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_obs          0.0368
_refine_ls_shift/esd_max         0.126
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0346P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0958
_refine_ls_wR_factor_obs         0.0775
_reflns_number_observed          3922
_reflns_number_total             6217
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1149.cif
_cod_data_source_block           telbg
_cod_original_cell_volume        2142.5(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13.45 H19.90 Br Cl0.90 N2 O S4 Te'
_cod_database_code               2004528
_cod_database_fobs_code          2004528