Bromobis(diethyldithiocarbamato)(4-methoxyphenyl)tellurium(IV)
Husebye, S.; Engebretsen, T.; Rudd, M. D.; Lindeman, S. V.; Acta Crystallographica Section C 52 (1996) 2022–2024; doi:10.1107/S010827019600234X

data_2005193
_publ_section_title
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 Bromobis(diethyldithiocarbamato)(4-methoxyphenyl)tellurium(IV)
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2022
_journal_page_last               2024
_journal_paper_doi               10.1107/S010827019600234X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C17 H27 Br N2 O S4 Te'
_chemical_formula_weight         611.16
_chemical_melting_point          187
_chemical_name_systematic
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 Bromobis(diethyldithiocarbamato)-4-methoxyphenyltellurium(IV)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 91.21(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.977(2)
_cell_length_b                   14.009(3)
_cell_length_c                   16.462(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      11.4
_cell_volume                     2300.3(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4668
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        3.4
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.403
_exptl_absorpt_correction_T_max  0.421
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   'empirical (psi-scan)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.870
_refine_diff_density_min         -1.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_obs          0.0278
_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^)+(0.0622P)^2^+1.3800P] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0880
_refine_ls_wR_factor_obs         0.0748
_reflns_number_observed          3988
_reflns_number_total             4456
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1340.cif
_cod_data_source_block           tebr
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(F~o~^2^)+(0.0622P)^2^+1.3800P] where
P=(F~o~^2^+2F~c~^2^)/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(F~o~^2^)+(0.0622P)^2^+1.3800P] where
P=(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005193