Quininium Hydrogen (<i>S</i>,<i>S</i>)-Tartrate Hemihydrate, a Salt with a Unique Conformation of the Hydrogen Tartrate Ion
Ryttersgaard, Carsten; Larsen, Sine; Acta Crystallographica Section C 54 (1998) 1698–1701; doi:10.1107/S0108270198004399

data_2007848
_publ_section_title
;
 Quininium Hydrogen (<i>S</i>,<i>S</i>)-Tartrate Hemihydrate, a Salt
 with a Unique Conformation of the Hydrogen Tartrate Ion
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1698
_journal_page_last               1701
_journal_paper_doi               10.1107/S0108270198004399
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '2C20 H25 N2 O2 1+, 2C4 H5 O6 1-, H2 O'
_chemical_formula_sum            'C48 H62 N4 O17'
_chemical_formula_weight         967.02
_chemical_name_systematic
;
 Quininium (S,S)-hydrogen tartrate hemihydrate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.44(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.198(8)
_cell_length_b                   6.3283(9)
_cell_length_c                   35.442(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    122.0(5)
_cell_measurement_theta_max      40.31
_cell_measurement_theta_min      28.78
_cell_volume                     4604(2)
_diffrn_ambient_temperature      122(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_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     1.5418
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            10808
_diffrn_reflns_theta_max         74.88
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  167
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_abs_structure_details 'Flack  (1983) parameter = 0.09(10)'
_refine_ls_abs_structure_Flack   0.09(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    H_atoms:_see_text
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0601P)^2^+1.5909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                8929
_reflns_number_total             9338
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1012.cif
_cod_data_source_block           artic
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0601P)^2^+1.5909P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0601P)^2^+1.5909P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2007848
_cod_database_fobs_code          2007848