(11<i>R</i>)-(‒)-<i>N,N</i>'-Dimethylcinchonidinium diiodide
Yoshikawa, Naokazu; Takemoto, Keiko; Sakamoto, Jun; Kanehisa, Nobuko; Kai, Yasushi; Takashima, Hiroshi; Tsukahara, Keiichi; Acta Crystallographica Section E 60 (2004) o281–o282; doi:10.1107/S1600536804000583

data_2203250
_publ_section_title
;
 (11<i>R</i>)-(--)-<i>N,N</i>'-Dimethylcinchonidinium diiodide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o281
_journal_page_last               o282
_journal_paper_doi               10.1107/S1600536804000583
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C21 H28 N2 O 2+, 2I 1-'
_chemical_formula_moiety         'C21 H28 N2 O 2+, 2I 1-'
_chemical_formula_sum            'C21 H28 I2 N2 O'
_chemical_formula_weight         578.27
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3103(4)
_cell_length_b                   13.3106(3)
_cell_length_c                   14.9280(5)
_cell_measurement_reflns_used    29792
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.4
_cell_volume                     2247.36(12)
_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  0.046
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26613
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.76
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details 'Flack (1983), 2857 Friedel pairs [CHECK]'
_refine_ls_abs_structure_Flack   0.01(2)
_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   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5056
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.01320
_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         0.0843
_reflns_number_gt                5056
_reflns_number_total             6680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6155.cif
_cod_data_source_block           I
_cod_original_cell_volume        2247.40(10)
_cod_original_formula_sum        'C21 H28 I2 N2 O '
_cod_database_code               2203250
_cod_database_fobs_code          2203250