1,7-Dichloro-3-methyl-bicyclo[4.2.0]octan-3-ol
Gelbrich, Thomas; Peron, G.; Hursthouse, Michael B.; Kilburn, Jeremy D.; Crystal Structure Report Archive  (2000) 402–; doi:

data_1519266
_publ_section_title
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 1,7-Dichloro-3-methyl-bicyclo[4.2.0]octan-3-ol
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              402
_journal_year                    2000
_chemical_formula_sum            'C9 H14 Cl2 O'
_chemical_formula_weight         209.10
_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                110.139(4)
_cell_angle_beta                 91.011(4)
_cell_angle_gamma                96.298(4)
_cell_formula_units_Z            6
_cell_length_a                   10.7087(10)
_cell_length_b                   11.4437(13)
_cell_length_c                   13.7080(15)
_cell_measurement_reflns_used    95507
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.91
_cell_volume                     1564.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11145
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5440
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                3030
_reflns_number_total             5440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-402.cif
_cod_data_source_block           s92
_cod_depositor_comments
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Citation :
Gelbrich, Thomas and Peron, G. and Hursthouse, Michael B. and 
Kilburn, Jeremy D. (2000) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/402)

More at:
http://ecrystals.chem.soton.ac.uk/402/
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519266