Experimental charge density study of 7-dispiro[2.0.2.1]heptane carboxylic acid
Yufit, D. S.; Mallinson, P. R.; Muir, K. W.; Kozhushkov, S. I.; De Meijere, A.; Acta Crystallographica Section B 52 (1996) 668–676; doi:10.1107/S010876819600105X

data_2101558
_publ_section_title
;
 Experimental charge density study of 7-dispiro[2.0.2.1]heptane
 carboxylic acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              668
_journal_page_last               676
_journal_paper_doi               10.1107/S010876819600105X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C8 H10 O2'
_chemical_formula_sum            'C8 H10 O2'
_chemical_formula_weight         138.17
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'Clementi & Roetti (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 103.780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3860(10)
_cell_length_b                   11.2640(10)
_cell_length_c                   10.1050(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      19
_cell_volume                     705.95(15)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11899
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   'Not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.14
_refine_diff_density_min         -13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.52
_refine_ls_hydrogen_treatment    'See text'
_refine_ls_number_parameters     135
_refine_ls_number_reflns         5539
_refine_ls_R_factor_obs          0.0377
_refine_ls_shift/esd_max         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '\S w(|F~o~| - k|F~c~|^2^'
_refine_ls_wR_factor_obs         0.0472
_reflns_number_observed          5539
_reflns_number_total             7085
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha0142.cif
_cod_data_source_block           1
_cod_original_cell_volume        706.00(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2101558