6,7-Dimethyltricyclo[3.2.2.0]non-6-ene at 120 K, a [3.2.2]propellane derivative
Boese, Roland; Roth, Wolfgang R.; Bläser, Dieter; Latz, Rüdiger; Bäumen, Anja; Acta Crystallographica Section C 55 (1999) IUC9800075–; doi:10.1107/S0108270199099941

data_2008106
_publ_section_title
;
 6,7-Dimethyltricyclo[3.2.2.0]non-6-ene at 120 K, a [3.2.2]propellane
 derivative
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800075
_journal_paper_doi               10.1107/S0108270199099941
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C11 H16'
_chemical_formula_moiety         'C11 H16'
_chemical_formula_sum            'C11 H16'
_chemical_formula_weight         148.24
_chemical_name_systematic
;
 6,7-Dimethyltricyclo[3.2.2.0]non-6-ene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.821(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.329(3)
_cell_length_b                   6.6648(16)
_cell_length_c                   12.995(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     904.4(4)
_computing_cell_refinement       P3-VMS
_computing_data_collection       'P3-VMS (Siemens 1991)'
_computing_data_reduction        'XDISK (PC Version 4.20.2; Siemens, 1991)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device_type  'Nicolet R3m/V four-circle'
_diffrn_measurement_method       Wyckoff
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6804
_diffrn_reflns_theta_max         45
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             328
_exptl_crystal_size_max          5.0
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.277
_refine_ls_extinction_coef       0.010(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0875P)^2^ + 0.0436P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                4530
_reflns_number_total             5171
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0072.cif
_cod_data_source_block           qa0072
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008106