2-Amino-4-phenylselenazolium bromide monohydrate
Xiu-Rong Hu; You-Chu Zhang; Jian-Ming Gu; Acta Crystallographica Section E 61 (2005) o3881–o3882; doi:10.1107/S1600536805033945

data_2207271
_publ_section_title
;
 2-Amino-4-phenylselenazolium bromide monohydrate
;
_journal_coeditor_code           IS6136
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3881
_journal_page_last               o3882
_journal_paper_doi               10.1107/S1600536805033945
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H9 N2 Se +, Br -, H2 O1'
_chemical_formula_moiety         'C9 H9 N2 Se +, Br -, H2 O1'
_chemical_formula_sum            'C9 H11 Br N2 O Se'
_chemical_formula_weight         322.06
_chemical_name_systematic
;
2-Amino-4-phenylselenazolium bromide monohydrate
;
_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                90.0000
_cell_angle_beta                 94.211(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.493(7)
_cell_length_b                   9.591(5)
_cell_length_c                   10.456(4)
_cell_measurement_reflns_used    8209
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1149.4(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10800
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.724
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             624.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       42(7)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2622
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.77\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                1834
_reflns_number_total             2622
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is6136.cif
_cod_data_source_block           I
_cod_original_cell_volume        1149.6(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207271
_cod_database_fobs_code          2207271