Centrosymmetric and NoncentrosymmetricR44(12) Rings As Primary Motifs in Salts of Sulfonate Anions and Chiral Primary Ammonium Cations: Their Occurrence in Hydrates, Nonhydrates, and the Zöllner Illusion
Lemmerer, Andreas; Bourne, Susan A.; Fernandes, Manuel A.; Crystal Growth & Design 9 (2009) 2265–; doi:10.1021/cg8010585

data_4511099
_publ_section_title
;
 Centrosymmetric and NoncentrosymmetricR44(12) Rings As Primary Motifs in
 Salts of Sulfonate Anions and Chiral Primary Ammonium Cations: Their
 Occurrence in Hydrates, Nonhydrates, and the Z\"ollner Illusion
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2265
_journal_paper_doi               10.1021/cg8010585
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         '2(C8 H12 N), C10 H6 O6 S2'
_chemical_formula_sum            'C26 H30 N2 O6 S2'
_chemical_formula_weight         530.64
_chemical_name_systematic
;
 ((R)-1-phenylethylammonium)2\\times (naphthalene-1,5-disulfonate)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-09-19T14:46:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.689(2)
_cell_length_b                   11.221(2)
_cell_length_c                   21.392(4)
_cell_measurement_reflns_used    59143
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     2560.3(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2002)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '1.6\% \w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56894
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     762
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+13.2349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.1941
_reflns_number_gt                4576
_reflns_number_total             6156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8010585_si_003.cif
_cod_data_source_block           5a
_cod_depositor_comments
;
 Replacing the "&#x0095;" substring with the "\\times " substring in the
 _chemical_name_systematic data items value.

 Antanas Vaitkus,
 2017-03-29

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2560.2(8)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4511099