2-Cyano-2-methylsparteine Perchlorate
Kubicki, M.; Borowiak, T.; Boczoń, Wł.; Acta Crystallographica Section C 52 (1996) 226–228; doi:10.1107/S0108270195011231

data_2004368
_publ_section_title
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 2-Cyano-2-methylsparteine Perchlorate
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              226
_journal_page_last               228
_journal_paper_doi               10.1107/S0108270195011231
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C17 H28 N3 1+, Cl O4 1-'
_chemical_formula_sum            'C17 H28 Cl N3 O4'
_chemical_formula_weight         373.87
_chemical_name_systematic
;
2-Cyano-2-methylsparteine perchlorate
;
_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.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.8502(11)
_cell_length_b                   20.462(2)
_cell_length_c                   9.2056(12)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.45
_cell_measurement_theta_min      14.25
_cell_volume                     1855.4(4)
_computing_cell_refinement       'P2~1~ software'
_computing_data_collection       'P2~1~ software'
_computing_data_reduction        'PRADIR (Jask\'olski, 1990)'
_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       'Syntex P2~1~'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2004
_diffrn_reflns_theta_max         70.13
_diffrn_reflns_theta_min         4.32
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.04(4)'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       0.0148(15)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0844P)^2^ + 1.0216P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.148
_refine_ls_wR_factor_obs         0.148
_reflns_number_observed          1649
_reflns_number_total             2004
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1028.cif
_cod_data_source_block           mesa
_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 
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_cod_original_cell_volume        1855.5(3)
_cod_database_code               2004368
_cod_database_fobs_code          2004368