4,7-Dichlorotricyclo[3.1.1.0^3,6^]heptane-2-carboxylic acid
Richard Gilardi; Ray J. Butcher; A. Bashir-Hashemi; Acta Crystallographica Section E 58 (2002) o860–o861; doi:10.1107/S1600536802012448

data_2201655
_publ_section_title
;
 4,7-Dichlorotricyclo[3.1.1.0^3,6^]heptane-2-carboxylic acid
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o860
_journal_page_last               o861
_journal_paper_doi               10.1107/S1600536802012448
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C8 H8 Cl2 O2'
_chemical_formula_moiety         'C8 H8 Cl2 O2'
_chemical_formula_sum            'C8 H8 Cl2 O2'
_chemical_formula_weight         207.04
_chemical_name_systematic
;
4,7-dichlorotricyclo[3.1.1.0^3,6^]heptane-2-carboxylic acid
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.673(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.497(7)
_cell_length_b                   9.036(3)
_cell_length_c                   10.084(3)
_cell_measurement_reflns_used    786
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.074
_cell_measurement_theta_min      2.254
_cell_volume                     1780.0(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5852
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0.11
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.9352
_exptl_absorpt_correction_T_min  0.7400
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Wuensch & Prewett, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             848
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0521P)^2^+1.6743P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                1512
_reflns_number_total             1822
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6106.cif
_cod_data_source_block           I
_cod_original_cell_volume        1779.9(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201655