rac-4,5-trans-Dibromo-9,9-dichloro-cis-bicyclo[6.1.0]nonane
Detert, Heiner; Schollmeyer, Dieter; IUCrData 10 (2025) x250573–; doi:10.1107/S2414314625005735

data_1574954
_publ_section_title
;
 rac-4,5-trans-Dibromo-9,9-dichloro-cis-bicyclo[6.1.0]nonane
;
_journal_coeditor_code           BT4172
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x250573
_journal_paper_doi               10.1107/S2414314625005735
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C9 H12 Br2 Cl2'
_chemical_formula_moiety         'C9 H12 Br2 Cl2'
_chemical_formula_sum            'C9 H12 Br2 Cl2'
_chemical_formula_weight         350.91
_chemical_name_common
<i>rac</i>-4,5-<i>trans</i>-Dibromo-9,9-dichloro-<i>cis</i>-bicyclo[6.1.0]nonane
_chemical_name_systematic
<i>rac</i>-4,5-<i>trans</i>-Dibromo-9,9-dichloro-<i>cis</i>-bicyclo[6.1.0]nonane
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 105.517(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2027(3)
_cell_length_b                   22.1157(10)
_cell_length_c                   7.5534(3)
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.76
_cell_volume                     1159.35(9)
_computing_cell_refinement
;
X-Area Recipe 2.0.2 (Stoe & Cie, 2020)
;
_computing_data_collection
;
X-Area WinXpose 2.0.28 (Stoe & Cie, 2020)
;
_computing_data_reduction
;
X-Area Integrate 2.5.18.0 (Stoe & Cie, 2020)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6364
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.911
_diffrn_reflns_theta_min         2.935
_diffrn_source                   'sealed X-ray tube, 12x0.4mm long-fine focus'
_exptl_absorpt_coefficient_mu    7.407
_exptl_absorpt_correction_T_max  0.3578
_exptl_absorpt_correction_T_min  0.0693
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
[X-Red32 (Stoe & Cie, 2020) absorption correction by Gaussian
integration]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+2.8083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                2469
_reflns_number_total             2766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4172.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574954
_shelx_estimated_absorpt_t_min   0.119
_shelx_estimated_absorpt_t_max   0.446
_shelx_hkl_checksum              19348
_shelx_res_checksum              51915