1,3,5-Tris(4-bromophenyl)-1,3,5-triazinane dichloromethane monosolvate
Chebbah, Mahmoud; Bouchemma, Ahcene; Bouacida, Sofiane; Lefrada, Leila; Bouhenguel, Mustapha; Acta Crystallographica Section E 69 (2013) o976–; doi:10.1107/S1600536813013743

data_2237761
_publ_section_title
;
 1,3,5-Tris(4-bromophenyl)-1,3,5-triazinane dichloromethane monosolvate
;
_journal_coeditor_code           BQ2386
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o976
_journal_paper_doi               10.1107/S1600536813013743
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H18 Br3 N3, C H2 Cl2'
_chemical_formula_moiety         'C21 H18 Br3 N3, C H2 Cl2'
_chemical_formula_sum            'C22 H20 Br3 Cl2 N3'
_chemical_formula_weight         637.04
_chemical_name_systematic
;
1,3,5-Tris(4-bromophenyl)-1,3,5-triazinane dichloromethane monosolvate
;
_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
_cell_angle_alpha                65.323(3)
_cell_angle_beta                 89.759(2)
_cell_angle_gamma                80.259(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0588(2)
_cell_length_b                   14.3762(6)
_cell_length_c                   15.1617(6)
_cell_measurement_reflns_used    13332
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      1.48
_cell_volume                     1179.46(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13332
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         3.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.372
_exptl_absorpt_correction_T_max  0.4673
_exptl_absorpt_correction_T_min  0.2737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.964
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+1.5896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.145
_reflns_number_gt                3505
_reflns_number_total             5637
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2386.cif
_cod_data_source_block           I
_cod_database_code               2237761
_cod_database_fobs_code          2237761