<i>rac</i>-(1<i>R</i>,2<i>R</i>,4<i>S</i>)-1,2-Dibromo-4-[(1<i>R</i>)-1,2-dibromoethyl]cyclohexane
Köppen, Robert; Koch, Matthias; Emmerling, Franziska; Nehls, Irene; Acta Crystallographica Section E 66 (2010) o3318–; doi:10.1107/S160053681004763X

data_2228564
_publ_section_title
;
 <i>rac</i>-(1<i>R</i>,2<i>R</i>,4<i>S</i>)-1,2-Dibromo-4-[(1<i>R</i>)-1,2-dibromoethyl]cyclohexane
;
_journal_coeditor_code           SJ5056
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3318
_journal_paper_doi               10.1107/S160053681004763X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H12 Br4'
_chemical_formula_moiety         'C8 H12 Br4'
_chemical_formula_sum            'C8 H12 Br4'
_chemical_formula_weight         427.82
_chemical_name_systematic
;
<i>rac</i>-(1<i>R</i>,2<i>R</i>,4<i>S</i>)-1,2-Dibromo-4-[(1<i>R</i>)-1,2-
dibromoethyl]cyclohexane
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.769(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6163(14)
_cell_length_b                   13.9193(19)
_cell_length_c                   9.6354(15)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2.2
_cell_volume                     1197.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w/2\q
_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  0.1035
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20037
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.392
_exptl_absorpt_correction_T_max  .72
_exptl_absorpt_correction_T_min  .61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.545
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max_lt       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^)+(0.0411P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                1471
_reflns_number_total             2213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228564
_cod_database_fobs_code          2228564