(1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-10,10-Dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.0^1,3^.0^9,11^]tridecane
Benharref, Ahmed; Ourhriss, Najia; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha; Acta Crystallographica Section E 69 (2013) o933–o934; doi:10.1107/S1600536813013457

data_2238016
_publ_section_title
;
 (1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-10,10-Dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.0^1,3^.0^9,11^]tridecane
;
_journal_coeditor_code           RZ5066
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o933
_journal_page_last               o934
_journal_paper_doi               10.1107/S1600536813013457
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H26 Cl2'
_chemical_formula_moiety         'C17 H26 Cl2'
_chemical_formula_sum            'C17 H26 Cl2'
_chemical_formula_weight         301.28
_chemical_name_systematic
(1<i>S</i>,3<i>S</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-10,10-Dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.0^1,3^.0^9,11^]tridecane
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 110.4540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4930(2)
_cell_length_b                   29.0000(8)
_cell_length_c                   9.2854(4)
_cell_measurement_reflns_used    5832
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.8
_cell_volume                     1638.18(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10017
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.206
_refine_ls_abs_structure_details
'Flack & Bernardinelli (2000), 1283 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.9439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                5438
_reflns_number_total             5832
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5066.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2238016
_cod_database_fobs_code          2238016