3,3'-[(2-Bromo-1,3-phenylene)bis(methylene)]bis(1-butyl-2,3-dihydro-1<i>H</i>-imidazole-2-selone)
Rani, Varsha; Singh, Harkesh B.; Butcher, Ray J.; IUCrData 2 (2017) x171746–; doi:10.1107/S2414314617017461

data_1548798
_publ_section_title
;
 3,3'-[(2-Bromo-1,3-phenylene)bis(methylene)]bis(1-butyl-2,3-dihydro-1<i>H</i>-imidazole-2-selone)
;
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171746
_journal_paper_doi               10.1107/S2414314617017461
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C22 H29 Br N4 Se2'
_chemical_formula_moiety         'C22 H29 Br N4 Se2'
_chemical_formula_sum            'C22 H29 Br N4 Se2'
_chemical_formula_weight         587.32
_chemical_name_systematic
3,3'-[(2-Bromo-1,3-phenylene)bis(methylene)]bis(1-butyl-2,3-dihydro-1<i>H</i>-imidazole-2-selone)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 102.61(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.767(3)
_cell_length_b                   5.1425(3)
_cell_length_c                   39.806(10)
_cell_measurement_reflns_used    7207
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9300
_cell_measurement_theta_min      2.2200
_cell_volume                     4747.8(14)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            34850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.079
_diffrn_reflns_theta_min         2.233
_exptl_absorpt_coefficient_mu    4.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.997
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         7195
_refine_ls_number_restraints     311
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                4099
_reflns_number_total             7195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5405sup1.cif
_cod_data_source_block           I
_cod_database_code               1548798
_cod_database_fobs_code          1548798
_shelx_hkl_checksum              8079
_shelx_res_checksum              8063