1,2,3,5-Tetramethyl-1<i>H</i>-pyrazol-2-ium triiodide
Oberparleiter, Stefan; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig; IUCrData 1 (2016) x161331–; doi:10.1107/S2414314616013316

data_1543986
_publ_section_title
;
 1,2,3,5-Tetramethyl-1<i>H</i>-pyrazol-2-ium triiodide
;
_journal_coeditor_code           HB4073
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x161331
_journal_paper_doi               10.1107/S2414314616013316
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C7 H13 N2 + , I3 -'
_chemical_formula_moiety         'C7 H13 N2, I3'
_chemical_formula_sum            'C7 H13 I3 N2'
_chemical_formula_weight         505.89
_chemical_melting_point          442
_chemical_name_systematic
;
1,2,3,5-Tetramethyl-1<i>H</i>-pyrazol-2-ium triiodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.994(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6719(7)
_cell_length_b                   13.4005(9)
_cell_length_c                   11.1874(8)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.4
_cell_volume                     1334.77(16)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXTL-XT2014/4</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22167
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.103
_diffrn_reflns_theta_min         2.368
_exptl_absorpt_coefficient_mu    6.988
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.517
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.403
_refine_diff_density_min         -1.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+3.0909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                2400
_reflns_number_total             2648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4073sup1.cif
_cod_data_source_block           I
_cod_database_code               1543986
_cod_database_fobs_code          1543986
_shelx_estimated_absorpt_t_min   0.366
_shelx_estimated_absorpt_t_max   0.542
_shelx_hkl_checksum              41389
_shelx_res_checksum              44420