Face selectivity in the reactions of Grignard reagents with 5-substituted-2-dicyanomethyleneadamantanes
Kao, Kuo-Hsi; Sheu, Ren-Shyang; Chen, Yuh-Shih; Lin, Wen-Wei; Liu, Ju-Tsung; Yao, Ching-Fa; Journal of the Chemical Society, Perkin Transactions 1  (1999) 2383–; doi:10.1039/a901484e

data_7213037
_publ_section_title
;
 Face selectivity in the reactions of Grignard reagents with
 5-substituted-2-dicyanomethyleneadamantanes
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              2383
_journal_paper_doi               10.1039/a901484e
_journal_year                    1999
_chemical_formula_moiety         'C14 H17 F N2 '
_chemical_formula_sum            'C14 H17 F N2'
_chemical_formula_weight         232.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 110.44(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.767(4)
_cell_length_b                   24.309(6)
_cell_length_c                   12.476(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.78
_cell_measurement_theta_min      6.84
_cell_volume                     2491.4(16)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5956
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             992.40
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.034
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   0.56
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1233
_refine_ls_R_factor_all          0.295
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.237
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1179
_reflns_number_total             5704
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            901484esup1.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
 Removing the _geom_torsion_site_symmetry_1, _geom_torsion_site_symmetry_2,
 _geom_torsion_site_symmetry_3, _geom_torsion_site_symmetry_4,
 _geom_torsion_publ_flag data names from the GEOM_TORSION loop and
 correcting the associated loop values by removing the extra space symbols.

 Antanas Vaitkus,
 2018-08-08

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H17 F N2 '
_cod_database_code               7213037