5-Chloro-4-chloromethyl-2-phenyl-1,3-selenazole
Shi, Xia; Zhao, Guo-Liang; Acta Crystallographica Section E 63 (2007) o3642–o3642; doi:10.1107/S1600536807036409

data_2214508
_publ_section_title
;
 5-Chloro-4-chloromethyl-2-phenyl-1,3-selenazole
;
_journal_coeditor_code           BH2124
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3642
_journal_page_last               o3642
_journal_paper_doi               10.1107/S1600536807036409
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H7 Cl2 N Se'
_chemical_formula_moiety         'C10 H7 Cl2 N Se'
_chemical_formula_sum            'C10 H7 Cl2 N Se'
_chemical_formula_weight         291.03
_chemical_name_systematic
;
5-Chloro-4-chloromethyl-2-phenyl-1,3-selenazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                76.264(3)
_cell_angle_beta                 74.357(3)
_cell_angle_gamma                86.475(3)
_cell_formula_units_Z            4
_cell_length_a                   8.1640(5)
_cell_length_b                   10.4050(6)
_cell_length_c                   13.7225(7)
_cell_measurement_reflns_used    5903
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      1.58
_cell_volume                     1090.39(11)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX2 area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17299
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.890
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.571
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.221
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.4631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                3550
_reflns_number_total             5021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2124.cif
_cod_data_source_block           I
_cod_database_code               2214508
_cod_database_fobs_code          2214508