An enantiomerically pure potential toxaphene congener: (1<i>R</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>,7<i>S</i>)-2-<i>endo</i>,3-<i>exo</i>,5,5-tetrachloro-7-(chloromethyl)-1,7-bis(dichloromethyl)bicyclo[2.2.1]heptane
Hansen, Lars Kr.; Kallenborn, Roland; Kiprianova, Anastasia; Nikiforov, Vladimir; Trukhin, Alexey; Acta Crystallographica Section E 60 (2004) o1089–o1091; doi:10.1107/S1600536804012437

data_2203791
_publ_section_title
;An enantiomerically pure potential toxaphene congener:
 (1<i>R</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>,7<i>S</i>)-2-<i>endo</i>,3-<i>exo</i>,5,5-tetrachloro-7-(chloromethyl)-1,7-bis(dichloromethyl)bicyclo[2.2.1]heptane
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1089
_journal_page_last               o1091
_journal_paper_doi               10.1107/S1600536804012437
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H9 Cl9'
_chemical_formula_moiety         'C10 H9 Cl9'
_chemical_formula_sum            'C10 H9 Cl9'
_chemical_formula_weight         448.22
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 91.781(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.891(3)
_cell_length_b                   13.416(3)
_cell_length_c                   15.936(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      14
_cell_volume                     3182.1(11)
_computing_cell_refinement       'CELDIM in CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD (McArdle & Higgins, 1995)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'OSCAIL (Version 9; McArdle, 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0091
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7713
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.6511
_exptl_absorpt_correction_T_min  0.5084
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(ABSCALC in OSCAIL; McArdle & Daly, 1999; North et al, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.273
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6925
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0349P)^2^+1.5524P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                6151
_reflns_number_total             6925
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6328.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2203791
_cod_database_fobs_code          2203791