Dipyridiniomethane 1-Iodo-<i>closo</i>-decaborate, [(C~5~H~5~N)~2~CH~2~][1-IB~10~H~9~]
Nachtigal, C.; Preetz, W.; Acta Crystallographica Section C 52 (1996) 453–455; doi:10.1107/S0108270195012340

data_2004511
_publ_section_title
;
 Dipyridiniomethane 1-Iodo-<i>closo</i>-decaborate,
 [(C~5~H~5~N)~2~CH~2~][1-IB~10~H~9~]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              453
_journal_page_last               455
_journal_paper_doi               10.1107/S0108270195012340
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     '[(C~5~H~5~N)~2~CH~2~][1-IB~10~H~9~]'
_chemical_formula_sum            'C11 H21 B10 I N2'
_chemical_formula_weight         416.30
_chemical_name_systematic
;
 N,N'-Methylenedipyridinium 1-Iodo-nonahydro-closo-decaborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(9)
_cell_angle_beta                 90.369(7)
_cell_angle_gamma                90.000(6)
_cell_formula_units_Z            4
_cell_length_a                   11.3140(6)
_cell_length_b                   10.8720(10)
_cell_length_c                   14.740(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.39
_cell_measurement_theta_min      5.53
_cell_volume                     1813.1(3)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Enraf-Nonius CAD-4-Turbo
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3358
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.8046
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .933
_refine_diff_density_min         -.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.189
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3186
_refine_ls_restrained_S_all      1.190
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0300P)^2^ + 3.5356P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0992
_refine_ls_wR_factor_obs         0.0736
_reflns_number_observed          2208
_reflns_number_total             3187
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1085.cif
_cod_data_source_block           tof
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004511