7-Chloro-6-cyano-6-hydroxybicyclo(3.2.0)hept-2-ene
Hibbs, D. E.; Hursthouse, Michael B.; Coles, Simon J.; Barkley, J. V.; Roberts, S. M.; Gregory, R. J. H.; Crystal Structure Report Archive  (1997) 104–; doi:

data_1519178
_publ_section_title
;
 7-Chloro-6-cyano-6-hydroxybicyclo(3.2.0)hept-2-ene
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              104
_journal_year                    1997
_chemical_formula_sum            'C8 H8 Cl N O'
_chemical_formula_weight         169.60
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.689
_cell_length_b                   10.283
_cell_length_c                   6.571
_cell_measurement_reflns_used    1166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.79
_cell_volume                     1533.086
_computing_cell_refinement       'MADNESS (Pflugrath & Messerschmidt, 1989)'
_computing_data_collection       'MADNESS (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'MADNESS (Pflugrath & Messerschmidt, 1989)'
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius FAST TV area detector'
_diffrn_measurement_method       '\F *& \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR571 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1770
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1166
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             704
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.640
_refine_ls_goodness_of_fit_obs   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.640
_refine_ls_restrained_S_obs      0.917
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_obs          0.0474
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1028
_refine_ls_wR_factor_obs         0.0918
_reflns_number_observed          509
_reflns_number_total             1166
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            eCrystal-104.cif
_cod_data_source_block           96src283
_cod_depositor_comments
;
Citation :
Hibbs, D. E. and Hursthouse, Michael B. and Coles, Simon J. and 
Barkley, J. V. and Roberts, S. M. and Gregory, R. J. H. (1997) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/104)

More at:
http://ecrystals.chem.soton.ac.uk/104/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        1533.1
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               1519178