(<i>E</i>)-1,2-Bis(2-chlorocyclopentenyl)ethene
Susmita Gupta; Jayanta Kumar Ray; Kandasamy Chinnakali; Hoong-Kun Fun; Acta Crystallographica Section C 55 (1999) IUC9900012–; doi:10.1107/S0108270199099801

data_2008191
_publ_section_title
;
 (<i>E</i>)-1,2-Bis(2-chlorocyclopentenyl)ethene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900012
_journal_paper_doi               10.1107/S0108270199099801
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C12 H14 Cl2'
_chemical_formula_weight         229.13
_chemical_name_systematic
;
E-1,2-(Di-2'-chlorocyclopentenyl)ethylene
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.060(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.1458(2)
_cell_length_b                   12.5203(4)
_cell_length_c                   11.1023(4)
_cell_measurement_reflns_used    2802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.47
_cell_volume                     567.42(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_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  0.099
_diffrn_reflns_av_sigmaI/netI    0.081
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4434
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_gt           0.064
_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^)+(0.1054P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.172
_reflns_number_gt                906
_reflns_number_total             1402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0087.cif
_cod_data_source_block           qa0087
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008191