Structures of the choline ion in different crystal surroundings
Frydenvang, K.; Hjelvang, G.; Jensen, B.; Martinho Do Rosario, S.M.; Acta Crystallographica Section C 50 (1994) 617–623; doi:10.1107/S0108270193007589

data_2009572
_publ_section_title
;
 Structures of the choline ion in different crystal surroundings
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              617
_journal_page_last               623
_journal_paper_doi               10.1107/S0108270193007589
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H26 N2 O4'
_chemical_formula_weight         310.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_type_scat_source           'SDP (B. A. Frenz & Associates Inc., 1982)'
_cell_angle_alpha                90.
_cell_angle_beta                 109.98(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   21.438(3)
_cell_length_b                   8.1610(10)
_cell_length_c                   21.655(6)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      15.11
_cell_volume                     3560.6(13)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6950
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -1.9
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.130
_refine_ls_goodness_of_fit_obs   1.331
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1337
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.20
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          1337
_reflns_number_total             3140
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab0303.cif
_cod_data_source_block           ab0303_structure_3_of_4
_cod_depositor_comments
;
 Changing the space group from '-P 2ya' to '-I 2ya' after consulting
 the original publication. All related space group information was
 changed accordingly.

 Antanas Vaitkus,
 2017-07-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0016F^2^]' 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^(F)+0.0016F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3561(2)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2009572