The (1<i>RS</i>,2<i>RS</i>,7<i>RS</i>,8<i>RS</i>)- and (1<i>RS</i>,2<i>SR</i>,7<i>SR</i>,8<i>RS</i>)-diastereoisomers of 8,9,11,12-tetrachloro-<i>N</i>-ethyltricyclo[6.2.2.0^2,7^]dodeca-9,11-diene-1,10-dicarboximide
Grimley, Fionuala M.; O'Donnell, Cormac; Pratt, Albert C.; Long, Conor; Howie, R. Alan; Acta Crystallographica Section C 61 (2005) o369–o372; doi:10.1107/S0108270105010218

data_2014836
_publ_section_title
;The (1<i>RS</i>,2<i>RS</i>,7<i>RS</i>,8<i>RS</i>)- and
 (1<i>RS</i>,2<i>SR</i>,7<i>SR</i>,8<i>RS</i>)-diastereoisomers of
 8,9,11,12-tetrachloro-<i>N</i>-ethyltricyclo[6.2.2.0^2,7^]dodeca-9,11-diene-1,10-dicarboximide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o369
_journal_page_last               o372
_journal_paper_doi               10.1107/S0108270105010218
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H15 Cl4 N O2'
_chemical_formula_moiety         'C16 H15 Cl4 N O2'
_chemical_formula_sum            'C16 H15 Cl4 N O2'
_chemical_formula_weight         395.09
_chemical_melting_point          .431E-305
_chemical_name_systematic
;
(1RS,2SR,7SR,8RS)-8,9,11,12-tetrachloro-N-ethyltricyclo[6.2.2.0^2,7^]dodeca-
9,11-diene-1,10-dicarboximide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.83(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.937(7)
_cell_length_b                   9.228(4)
_cell_length_c                   17.100(6)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      11.1
_cell_volume                     1719.7(15)
_computing_cell_refinement       'Nicolet P3 Software'
_computing_data_collection       'Nicolet P3 Software (Nicolet, 1980)'
_computing_data_reduction        'RDNIC (Howie, 1980)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_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  'Nicolet P3 four-circle'
_diffrn_measurement_method       '\q--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5269
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0612P)^2^+0.2253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                3191
_reflns_number_total             5043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1384.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014836
_cod_database_fobs_code          2014836