(<i>E</i>)-3-(2,2-Dibromospiro[2.4]heptan-1-yl)propenenitrile
Banwell, M. G.; Hockless, D. C. R.; Wu, A. W.; Acta Crystallographica Section C 53 (1997) 504–506; doi:10.1107/S0108270196014886

data_2006079
_publ_contact_author
;
Dr. David C. R. Hockless
Research School of Chemistry
Institute of Advanced Studies
Australian National University
Canberra
ACT 0200
Australia
;
_publ_section_title
;
 (<i>E</i>)-3-(2,2-Dibromospiro[2.4]heptan-1-yl)propenenitrile
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              504
_journal_page_last               506
_journal_paper_doi               10.1107/S0108270196014886
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C10 H11 Br2 N'
_chemical_formula_sum            'C10 H11 Br2 N'
_chemical_formula_weight         305.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.86(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.268(2)
_cell_length_b                   7.520(2)
_cell_length_c                   12.338(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      32.2
_cell_measurement_theta_min      28.8
_cell_volume                     1137.6(4)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software Version 4.3.0
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software Version 4.3.0
;
_computing_data_reduction
;
teXsan Single Crystal Structure Analysis Software Version 1.7-1
;
_computing_publication_material
;
teXsan Single Crystal Structure Analysis Software Version 1.7-1
;
_computing_structure_refinement
;
teXsan Single Crystal Structure Analysis Software Version 1.7-1
;
_computing_structure_solution
;
DIRDIF 92 (PATTY) (Beurskens et al (1992))
;
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       '\w/2-\Q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1942
_diffrn_reflns_theta_max         60.05
_diffrn_standards_decay_%        37.19
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.781
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type
;
empirical based on azimuthal (\Y) scans (North, Phillips & Mathews, 1968)
;
_exptl_absorpt_process_details
;
based on azimuthal (\Y) scans (North, Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       2(3)\times10^-7^
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_all   1.743
_refine_ls_goodness_of_fit_obs   2.107
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1053
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_obs          0.0774
_refine_ls_shift/esd_max         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.020F~o~^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0605
_refine_ls_wR_factor_obs         0.0563
_reflns_number_observed          1053
_reflns_number_total             1848
_reflns_observed_criterion       I>1.00\s(I)
_cod_data_source_file            oa1016.cif
_cod_data_source_block           MGB10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.020F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.020F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C10 H11 Br2 N '
_cod_database_code               2006079