(–)-Sparteinium bromide
Alessandra Farina; Stefano Valdo Meille; Maria Teresa Messina; Pierangelo Metrangolo; Giuseppe Resnati; Acta Crystallographica Section C 55 (1999) 1710–1711; doi:10.1107/S0108270199008185

data_2009029
_publ_section_title
;
 (--)-Sparteinium bromide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1710
_journal_page_last               1711
_journal_paper_doi               10.1107/S0108270199008185
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C15 H27 N2 1+, Br 1-'
_chemical_formula_sum            'C15 H27 Br N2'
_chemical_formula_weight         315.30
_chemical_name_systematic
;
(7S)-(7\a,7a\a,14\a,14a\b)-1,3,4,7,7a,8,9,10,11,13,14,14a-Dodecahydro-7,14-
methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-5-ium bromide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.099(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3779(5)
_cell_length_b                   10.7496(8)
_cell_length_c                   8.3805(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      11.1
_cell_volume                     740.62(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2649
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         68
_diffrn_reflns_theta_min         5.38
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.649
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Siemens, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.687
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_coef       0.0027(15)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.079
_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^)+(0.1515P)^2^+0.5774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.228
_reflns_number_gt                1889
_reflns_number_total             2338
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1317.cif
_cod_data_source_block           mthbr-h1
_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 
;
_cod_original_cell_volume        740.62(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009029
_cod_database_fobs_code          2009029