Tetramethylammonium pentaiodide
Filguieras, Carlos A. L.; Horn Jr, Adolfo; Skakle, Janet M. S.; Wardell, James L.; Acta Crystallographica Section E 57 (2001) o338–o340; doi:10.1107/S1600536801004536

data_2200111
_publ_section_title
;
 Tetramethylammonium pentaiodide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o338
_journal_page_last               o340
_journal_paper_doi               10.1107/S1600536801004536
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C4 H12 N 1+, I5 1-'
_chemical_formula_moiety         'C4 H12 N 1+, I5 1-'
_chemical_formula_sum            'C4 H12 I5 N'
_chemical_formula_weight         708.64
_chemical_name_systematic
;
Tetramethylammonium pentaiodide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.801(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3110(10)
_cell_length_b                   13.5395(11)
_cell_length_c                   8.8727(7)
_cell_measurement_reflns_used    2244
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.421
_cell_measurement_theta_min      2.409
_cell_volume                     1522.5(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ATOMS (Dowty, 1999) and ORTEP-3 (Farrugia, 1999)
;
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device_type  'Bruker SMART 1000 Area CCD'
_diffrn_measurement_method       \f--\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0321
_diffrn_reflns_av_sigmaI/netI    .0303
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4712
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    10.173
_exptl_absorpt_correction_T_max  .906
_exptl_absorpt_correction_T_min  .742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    3.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .50
_refine_diff_density_max         1.482
_refine_diff_density_min         -1.473
_refine_ls_extinction_coef       .00143(18)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         2182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          .0679
_refine_ls_R_factor_gt           .0515
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0740P)^2^+6.1215P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1428
_reflns_number_gt                1622
_reflns_number_total             2182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C4 H12 N, I5'
_cod_database_code               2200111