Cinchonidinium (<i>R,R</i>)-tartrate monohydrate
Ryttersgaard, Carsten; Larsen, Sine; Acta Crystallographica Section E 59 (2003) o1715–o1716; doi:10.1107/S1600536803022438

data_2202387
_publ_section_title
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 Cinchonidinium (<i>R,R</i>)-tartrate monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1715
_journal_page_last               o1716
_journal_paper_doi               10.1107/S1600536803022438
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '2C19 H23 N2 O 1+, C4 H4 O6 2-, 2H2 O'
_chemical_formula_moiety         '2(C19 H23 N2 O 1+), C4 H4 O6 2-, 2(H2 O)'
_chemical_formula_sum            'C42 H54 N4 O10'
_chemical_formula_weight         774.90
_chemical_name_common            'Cinchonidinium (R,R)-tartrate'
_chemical_name_systematic
;
Cinchonidinium (R,R)-tartrate monohydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.874(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.972(3)
_cell_length_b                   6.509(3)
_cell_length_c                   15.472(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      42.55
_cell_measurement_theta_min      41.37
_cell_volume                     1924.7(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DREADD (Blessing 1989)'
_computing_molecular_graphics    'Please provide'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3940
_diffrn_reflns_theta_max         74.89
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  167
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.206
_refine_ls_abs_structure_details '(Flack, 1983), 0000 Friedel pairs'
_refine_ls_abs_structure_Flack   0.13(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3940
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.5369P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0746
_refine_ls_wR_factor_gt          0.0736
_reflns_number_gt                3841
_reflns_number_total             3940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6357.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 

2019-10-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_cell_volume        1924.6(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_moiety     'C19 H23 N2 O 1+, 0.5C4 H4 O6 2-, H2 O'
_cod_original_formula_iupac      'C19 H23 N2 O 1+, 0.5C4 H4 O6 2-, H2 O'
_cod_original_formula_sum        'C21 H27 N2 O5'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     387.45
_cod_database_code               2202387
_cod_database_fobs_code          2202387