17β-Isopropylsparteine and 17β-Isopropyllupanine Perchlorates
Wolska, I.; Borowiak, T.; Boczoń, Wł.; Acta Crystallographica Section C 52 (1996) 2822–2826; doi:10.1107/S0108270196008499

data_2005601
_publ_section_title
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 17\b-Isopropylsparteine and 17\b-Isopropyllupanine Perchlorates
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2822
_journal_page_last               2826
_journal_paper_doi               10.1107/S0108270196008499
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C18 H34 N2 2+ , 2Cl O4 -'
_chemical_formula_moiety         'C18 H34 N2 (Cl O4 )2'
_chemical_formula_sum            'C18 H34 Cl2 N2 O8'
_chemical_formula_weight         477.37
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.362(2)
_cell_length_b                   14.463(2)
_cell_length_c                   15.209(2)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.89
_cell_measurement_theta_min      6.87
_cell_volume                     2279.3(6)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma Diffraction, 1992)'
_computing_data_reduction        'KM-4 Software'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'KM-4 four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2299
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.219
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.17(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.215
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.215
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_obs          0.0653
_refine_ls_shift/esd_max         0.402
_refine_ls_shift/esd_mean        0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/\s^2^(Fo^2^)+(0.1254P)^2^| where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1837
_refine_ls_wR_factor_obs         0.1534
_reflns_number_observed          1331
_reflns_number_total             2299
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1098.cif
_cod_data_source_block           1
_cod_depositor_comments
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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 'calc w =
1/\s^2^(Fo^2^)+(0.1254P)^2^| where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(Fo^2^)+(0.1254P)^2^| where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2005601