5-Ethylamino-3-<i>p</i>-tolyl-1λ^4^,2,4-thiaselenazol-1-ylium Bromide: a New Heteroaromatic System
Billing, D. G.; Boeyens, J. C. A.; Lai, L.-L.; Reid, D. H.; Acta Crystallographica Section C 52 (1996) 1718–1719; doi:10.1107/S0108270195017252

data_2005136
_publ_section_title
;
 5-Ethylamino-3-<i>p</i>-tolyl-1\l^4^,2,4-thiaselenazol-1-ylium
 Bromide: a New Heteroaromatic System
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1718
_journal_page_last               1719
_journal_paper_doi               10.1107/S0108270195017252
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C11 H13 Br N2 S Se'
_chemical_formula_weight         364.16
_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_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 99.42(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.237(2)
_cell_length_b                   10.434(1)
_cell_length_c                   17.450(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     1299.9(4)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3911
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        random
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.033
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.983
_refine_ls_hydrogen_treatment    'H-atom coordinates refined'
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3776
_refine_ls_R_factor_obs          0.0355
_refine_ls_shift/esd_max         -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^)+(0.0617P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0969
_reflns_number_observed          2840
_reflns_number_total             3776
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ka1156.cif
_cod_data_source_block           ka1156a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(F~o~^2^)+(0.0617P)^2^]' 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^)+(0.0617P)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005136