(11<i>S</i>)-(+)-<i>N,N</i>'-Dimethylcinchoninium diiodide
Naokazu Yoshikawa; Keiko Takemoto; Jun Sakamoto; Nobuko Kanehisa; Yasushi Kai; Hiroshi Takashima; Keiichi Tsukahara; Acta Crystallographica Section E 60 (2004) o17–o18; doi:10.1107/S1600536803027181

data_2203091
_publ_section_title
;
 (11<i>S</i>)-(+)-<i>N,N</i>'-Dimethylcinchoninium diiodide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o17
_journal_page_last               o18
_journal_paper_doi               10.1107/S1600536803027181
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C21 H28  N2 O 2+, 2I -'
_chemical_formula_moiety         'C21 H28  N2 O 2+, 2I -'
_chemical_formula_sum            'C21 H28 I2 N2 O'
_chemical_formula_weight         578.27
_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'
_cell_angle_alpha                90
_cell_angle_beta                 106.018(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8608(5)
_cell_length_b                   10.9102(4)
_cell_length_c                   12.2876(5)
_cell_measurement_reflns_used    14933
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.7
_cell_volume                     1141.76(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 30.5
_diffrn_measured_fraction_theta_max 30.5
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13000
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.7
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.45
_refine_ls_abs_structure_details 'Flack (1983), 2305 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.483
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4656
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.0810
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                4656
_reflns_number_total             5957
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6320.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2203091
_cod_database_fobs_code          2203091