Cinchonidinium bis(perchlorate)
Zhi-Min Jin; Hui-Min Zhang; Bing Tu; Zhi-Yong Wu; Mao-Lin Hu; Acta Crystallographica Section E 62 (2006) o2614–o2616; doi:10.1107/S1600536806016692

data_2209584
_publ_section_title
;
 Cinchonidinium bis(perchlorate)
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_journal_coeditor_code           LH2060
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2614
_journal_page_last               o2616
_journal_paper_doi               10.1107/S1600536806016692
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H24 N2 O 2+, 2Cl O4 -'
_chemical_formula_moiety         'C19 H24 N2 O 2+, 2Cl O4 -'
_chemical_formula_sum            'C19 H24 Cl2 N2 O9'
_chemical_formula_weight         495.30
_chemical_name_common            'Cichonidinium bis(perchlorate)'
_chemical_name_systematic
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[(S)-quinolinium-4-yl][(2R,4R,8S)-8-vinylquinuclidinium-2-yl]methanol
bis(perchlorate)
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.67(2)
_cell_angle_beta                 77.030(10)
_cell_angle_gamma                83.85(2)
_cell_formula_units_Z            1
_cell_length_a                   6.5440(10)
_cell_length_b                   7.819(2)
_cell_length_c                   11.308(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      19.04
_cell_measurement_theta_min      6.19
_cell_volume                     560.6(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-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    0.0268
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4539
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        4.09
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.260
_refine_ls_abs_structure_details 'Flack (1983), 2195 Friedels'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_coef       0.059(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0806P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                3864
_reflns_number_total             4390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2060.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2209584
_cod_database_fobs_code          2209584