1λ^4^,4λ^4^,8λ^4^,11λ^4^-Tetrathiacyclotetradecane-1,4,7,10-tetraylidenetetraaminium tetrakis(2,4,6-trimethylbenzenesulfonate)
Dale, Sophie H.; Elsegood, Mark R. J.; Gilby, Liam M.; Holmes, Kathryn E.; Kelly, Paul F.; Acta Crystallographica Section C 61 (2005) o411–o413; doi:10.1107/S010827010501437X

data_2014932
_publ_section_title
;1\l^4^,4\l^4^,8\l^4^,11\l^4^-Tetrathiacyclotetradecane-1,4,7,10-tetraylidenetetraaminium
 tetrakis(2,4,6-trimethylbenzenesulfonate)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o411
_journal_page_last               o413
_journal_paper_doi               10.1107/S010827010501437X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H28 N4 S4 4+ , 4C9 H11 O3 S -'
_chemical_formula_moiety         'C10 H28 N4 S4 4+ , 4C9 H11 O3 S -'
_chemical_formula_sum            'C46 H72 N4 O12 S8'
_chemical_formula_weight         1129.56
_chemical_name_systematic
;
1\l^4^,4\l^4^,8\l^4^,11\l^4^-Tetrathiacyclotetradecane-1,4,7,10-
tetraylidenetetraaminium tetrakis(2,4,6-trimethylbenzenesulfonate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'Geom except NH coords refined with restraints'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                98.540(4)
_cell_angle_beta                 104.135(4)
_cell_angle_gamma                99.119(4)
_cell_formula_units_Z            1
_cell_length_a                   8.750(2)
_cell_length_b                   11.566(3)
_cell_length_c                   14.383(4)
_cell_measurement_reflns_used    1398
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.45
_cell_volume                     1366.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.1574
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10556
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.562
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2000)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1941
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0916P)^2^+1.6284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.2325
_reflns_number_gt                2257
_reflns_number_total             5312
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1209.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2014932