7,8-Bis(pyridinium-2-ylthio)-7,8-dicarba-<i>nido</i>-undecaborate Trifluoromethanesulfonate
Jones, Peter G.; Crespo, Olga; Gimeno, M. Concepción; Laguna, Antonio; Acta Crystallographica Section C 53 (1997) 767–768; doi:10.1107/S0108270197002497

data_2006206
_publ_section_title
;
 7,8-Bis(pyridinium-2-ylthio)-7,8-dicarba-<i>nido</i>-undecaborate
 Trifluoromethanesulfonate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              767
_journal_page_last               768
_journal_paper_doi               10.1107/S0108270197002497
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C12 H20 B9 N2 S2 1+, C F3 S O3 1-'
_chemical_formula_moiety         '(C12 H20 B9 N2 S2)^+^ (C F3 S O3)^-^'
_chemical_formula_sum            'C13 H20 B9 F3 N2 O3 S3'
_chemical_formula_weight         502.78
_chemical_name_systematic
;
 7,8-Bis(2-pyridiniumthio)-7,8-dicarba-nido-undecaborate
 trifluoromethanesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 98.245(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4438(12)
_cell_length_b                   9.5077(10)
_cell_length_c                   21.497(3)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.7
_cell_volume                     2314.8(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4219
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   '\y scans (XEMP; Siemens, 1994a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.872
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4069
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.869
_refine_ls_restrained_S_obs      0.995
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_obs          .0349
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0419P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0807
_refine_ls_wR_factor_obs         .0737
_reflns_number_observed          2682
_reflns_number_total             4069
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1234.cif
_cod_data_source_block           shell
_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 (12 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 (12 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0419P)^2^] 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^) + (0.0419P)^2^] 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      'P 21/n'
_cod_database_code               2006206