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_7209977
_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 H3 I3 N2'
_chemical_formula_weight         447.77
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2366(3)
_cell_length_b                   8.4314(3)
_cell_length_c                   7.2292(3)
_cell_measurement_reflns_used    1414
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      3.73
_cell_volume                     441.09(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1414
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    10.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         489
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                432
_reflns_number_total             489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40559a.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      Pmmn
_cod_database_code               7209977