Phenyl and thienyl functionalized imidazolium iodides for highly efficient quasi-solid-state dye-sensitized solar cells
Zhang, Meirong; Jin, Zhitong; Feng, Chuanqi; Wang, Min; Wang, Zhong-Sheng; Journal of Materials Chemistry A 5 (2017) 16976–; doi:10.1039/C7TA04717G

data_7236601
_publ_section_title
;
 Phenyl and thienyl functionalized imidazolium iodides for highly
 efficient quasi-solid-state dye-sensitized solar cells
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              16976
_journal_paper_doi               10.1039/C7TA04717G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C8 H9 I N2 S'
_chemical_formula_weight         292.13
_chemical_name_common            ' MT3II'
_chemical_name_systematic
'3-methyl-1-(thiophen-3-yl)-1H-imidazol-3-ium iodide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-04 deposited with the CCDC.
2017-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.028(6)
_cell_length_b                   7.932(3)
_cell_length_c                   13.915(5)
_cell_measurement_reflns_used    6875
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.57
_cell_volume                     2100.2(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14077
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    3.199
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.290
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
; 
 Flack x determined using 1658 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.0059(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0466P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.893
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                4121
_reflns_number_total             4498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta04717g2.cif
_cod_data_source_block           mo_61104aa
_cod_original_cell_volume        2100.1(13)
_cod_original_formula_moiety     291.95
_cod_database_code               7236601
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.315
_shelx_estimated_absorpt_t_max   0.457
_shelx_res_checksum              94077
_shelx_hkl_checksum              4219