Cinchoninium <small>L</small>-tartrate tetrahydrate
Puliti, Raffaella; Mattia, Carlo A.; De Fazio, Alessia; Ghiara, Maria R.; Mazzarella, Lelio; Acta Crystallographica Section C 57 (2001) 1447–1449; doi:10.1107/S0108270101016365

data_2012403
_publ_section_title
;
 Cinchoninium <small>L</small>-tartrate tetrahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1447
_journal_page_last               1449
_journal_paper_doi               10.1107/S0108270101016365
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C19 H23 N2 O +, C4 H5 O6 -, 4H2 O'
_chemical_formula_moiety         'C19 H23 N2 O +, C4 H5 O6 -, 4H2 O'
_chemical_formula_sum            'C23 H36 N2 O11'
_chemical_formula_weight         516.54
_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                 107.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.802(7)
_cell_length_b                   7.0425(10)
_cell_length_c                   14.970(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      25.4
_cell_volume                     1287.6(11)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PARST (Nardelli, 1983, 1995)'
_computing_structure_refinement  SDP
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      291
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method
;
\w-\q scans as suggested by peak-shape analysis implemented in the
CAD-4 Software (Enraf-Nonius, 1989)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         monochromated
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5316
_diffrn_reflns_theta_full        76.0
_diffrn_reflns_theta_max         75.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .898
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .828
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             552.0
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .09
_refine_diff_density_max         .24
_refine_diff_density_min         -.24
_refine_ls_abs_structure_details
;
The absolute configuration was chosen according to that of the known
cinchonine (Oleksyn et al., 1978) and is supported by the refined
Rogers parameter (Rogers, 1981).
;
_refine_ls_abs_structure_Rogers  .998(6)
_refine_ls_extinction_coef       1.6E-6(2)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_ref   .99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4833
_refine_ls_R_factor_all          .049
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~)+(0.02F~o~)^2^+1.0]  (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .054
_reflns_number_gt                4833
_reflns_number_total             5096
_reflns_threshold_expression     I>2.5\s(I)
_cod_data_source_file            tr1000.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012403
_cod_database_fobs_code          2012403