Periodic and incommensurately modulated phases in a (2-methylimidazolium)tetraiodobismuthate(iii) thermochromic organic‒inorganic hybrid
Gągor, A.; Węcławik, M.; Bondzior, B.; Jakubas, R.; CrystEngComm 17 (2015) 3286–; doi:10.1039/C5CE00046G

data_7219899
_publ_section_title
;
 Periodic and incommensurately modulated phases in a
 (2-methylimidazolium)tetraiodobismuthate(iii) thermochromic
 organic--inorganic hybrid
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3286
_journal_paper_doi               10.1039/C5CE00046G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C4 H7 Bi I4 N2'
_chemical_formula_weight         799.70
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-08 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.636(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7359(8)
_cell_length_b                   13.0043(8)
_cell_length_c                   7.8727(4)
_cell_measurement_reflns_used    2919
_cell_measurement_temperature    330(1)
_cell_measurement_theta_max      29.7982
_cell_measurement_theta_min      2.9665
_cell_volume                     1401.67(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      330(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire1, long nozzle'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6987
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    21.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.00046(4)
_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   0.937
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1342
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                1092
_reflns_number_total             1342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00046g2.cif
_cod_data_source_block           330
_cod_depositor_comments          'Adding full bibliography for 7219899.cif.'
_cod_original_cell_volume        1401.66(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219899