Synthesis, crystal structure and phase transitions of a series of imidazolium iodides
Węcławik, Magdalena; Gągor, Anna; Piecha, Anna; Jakubas, Ryszard; Medycki, Wojciech; CrystEngComm 15 (2013) 5633–; doi:10.1039/c3ce40559a

data_7209979
_publ_section_title
;
 Synthesis, crystal structure and phase transitions of a series of
 imidazolium iodides
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5633
_journal_paper_doi               10.1039/c3ce40559a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C3 H5 I N2'
_chemical_formula_weight         195.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.8956(9)
_cell_length_b                   7.8956(9)
_cell_length_c                   8.0774(16)
_cell_measurement_reflns_used    1677
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      3.90
_cell_volume                     436.09(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1677
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    5.371
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.104(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_reflns         118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0400P)^2^+0.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                118
_reflns_number_total             118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40559a.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7209979