Dispiro[2.1.2.1]octane at 103K
Boese, Roland; Bläser, Dieter; Latz, Rüdiger; Bäumen, Anja; Acta Crystallographica Section C 55 (1999) IUC9900023–; doi:10.1107/S0108270199099618

data_2008402
_publ_section_title
;
 Dispiro[2.1.2.1]octane at 103K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900023
_journal_paper_doi               10.1107/S0108270199099618
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C8 H12'
_chemical_formula_weight         108.18
_chemical_name_systematic
;
 dispiro[2.1.2.1]octane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.027(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.916(3)
_cell_length_b                   6.0717(15)
_cell_length_c                   12.620(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     680.6(3)
_computing_cell_refinement       P3-VMS
_computing_data_collection       'P3-VMS (Siemens, 1987)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measurement_device_type  'Nicolet R3m/V four-circle'
_diffrn_measurement_method       'Wyckoff-scan mode'
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6752
_diffrn_reflns_theta_max         45.05
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             240
_exptl_crystal_size_max          3
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.301
_refine_ls_extinction_coef       0.036(9)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         2800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0929P)^2^+0.0379P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.156
_reflns_number_gt                2140
_reflns_number_total             2800
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0100.cif
_cod_data_source_block           bonbon
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2008402