2-Bromo-3-hydroxy-6-cyano-6-(t-butyldimethylsiloxy)bicyclo(3.2.0)heptane
Roberts, S. M.; Hursthouse, Michael B.; Coles, Simon J.; Barkley, J. V.; Gregory, R. J. H.; Hibbs, D. E.; Crystal Structure Report Archive  (1997) 105–; doi:

data_1519179
_publ_section_title
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 2-Bromo-3-hydroxy-6-cyano-6-(t-butyldimethylsiloxy)bicyclo(3.2.0)heptane
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              105
_journal_year                    1997
_chemical_formula_sum            'C14 H24 Br N O2 Si'
_chemical_formula_weight         346.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.11(3)
_cell_angle_beta                 95.30(3)
_cell_angle_gamma                106.29(3)
_cell_formula_units_Z            2
_cell_length_a                   6.0900(10)
_cell_length_b                   8.114(2)
_cell_length_c                   18.467(4)
_cell_measurement_reflns_used    3586
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.28
_cell_volume                     849.0(4)
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3586
_diffrn_reflns_theta_max         24.87
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.490
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.730
_refine_ls_goodness_of_fit_obs   0.843
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.730
_refine_ls_restrained_S_obs      0.843
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_obs          0.0343
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0671
_refine_ls_wR_factor_obs         0.0643
_reflns_number_observed          1666
_reflns_number_total             2347
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            eCrystal-105.cif
_cod_data_source_block           97src026
_cod_depositor_comments
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Citation :
Roberts, S. M. and Hursthouse, Michael B. and Coles, Simon J. and 
Barkley, J. V. and Gregory, R. J. H. and Hibbs, D. E. (1997) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/105)

More at:
http://ecrystals.chem.soton.ac.uk/105/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        849.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519179