Quinuclidine-trifluoromonoborane: a (1/1) Lewis base-Lewis acid complex
Banks, R. E.; Besheesh, M. K.; Pritchard, R. G.; Sharif, I.; Acta Crystallographica Section C 49 (1993) 1804–1806; doi:10.1107/S0108270193003658

data_2016902
_publ_section_title
;
 Quinuclidine-trifluoromonoborane: a (1/1) Lewis base-Lewis acid
 complex
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1804
_journal_page_last               1806
_journal_paper_doi               10.1107/S0108270193003658
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H13 F3 N1 B1'
_chemical_formula_sum            'C7 H13 B F3 N'
_chemical_formula_weight         178.99
_chemical_melting_point          438.0(10)
_chemical_name_systematic
;
Quinuclidine-trifluoromonoborane
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2.00
_cell_length_a                   7.905(3)
_cell_length_b                   8.796(3)
_cell_length_c                   6.167(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      11.16
_cell_volume                     427.8(3)
_computing_cell_refinement       'Enraf-Nonius CAD4 Diffractometer Control'
_computing_data_collection       'Enraf-Nonius CAD4 Diffractometer Control'
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'TEXSAN; ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'TEXSAN; MITHRIL (Gilmore,1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            785
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1202
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       plate
_exptl_crystal_F_000             188.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         -0.15044
_refine_diff_density_min         0.15216
_refine_ls_extinction_method     'Not applied'
_refine_ls_goodness_of_fit_obs   2.789
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         440
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0473
_refine_ls_shift/esd_max         0.0022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0322
_reflns_number_observed          440
_reflns_number_total             720
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            al1050.cif
_cod_data_source_block           U150
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '437-439' was changed to '438.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '437-439' was changed to '438.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        427.8(5)
_cod_original_sg_symbol_H-M      'P 21/m                 '
_cod_original_formula_sum        'C7 H13 B1 F3 N1'
_cod_database_code               2016902