Lead-free pseudo-three-dimensional organic‒inorganic iodobismuthates for photovoltaic applications
Li, Tianyue; Hu, Yue; Morrison, Carole A.; Wu, Wenjun; Han, Hongwei; Robertson, Neil; Sustainable Energy & Fuels 1 (2017) 308–; doi:10.1039/C6SE00061D

data_1553652
_publ_section_title
;
 Lead-free pseudo-three-dimensional organic--inorganic iodobismuthates for
 photovoltaic applications
;
_journal_issue                   2
_journal_name_full               'Sustainable Energy &amp; Fuels'
_journal_page_first              308
_journal_paper_doi               10.1039/C6SE00061D
_journal_volume                  1
_journal_year                    2017
_chemical_formula_moiety         'Bi I4, C6 H8 N'
_chemical_formula_sum            'C6 H8 Bi I4 N'
_chemical_formula_weight         810.71
_chemical_name_systematic        '1-Methylpyridinium iodobismuthate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_audit_update_record
;
2016-10-03 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.959(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7618(5)
_cell_length_b                   14.0412(8)
_cell_length_c                   13.1959(8)
_cell_measurement_reflns_used    6531
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      30.3020
_cell_measurement_theta_min      4.1260
_cell_volume                     1436.24(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
  1 omega -103.00  -55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.6872  178.0000   60.0000 48

  2 omega  -20.00   27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.6872  -99.0000  -30.0000 47

  3 omega  -20.00   27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.6872  -99.0000   60.0000 47

  4 omega  -20.00   27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.6872  -99.0000 -120.0000 47

  5 omega -103.00  -55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.6872  178.0000  -30.0000 48

  6 omega  -65.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2497  -19.0000  -60.0000 127

  7 omega   35.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2497  178.0000   90.0000 71

  8 omega   35.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2497  178.0000  -30.0000 71

  9 omega  -10.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2497   38.0000 -150.0000 102

 10 omega  -30.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2497   19.0000  120.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0777978000
_diffrn_orient_matrix_UB_12      0.0182711000
_diffrn_orient_matrix_UB_13      0.0182000000
_diffrn_orient_matrix_UB_21      0.0015935000
_diffrn_orient_matrix_UB_22      -0.0357103000
_diffrn_orient_matrix_UB_23      0.0380635000
_diffrn_orient_matrix_UB_31      0.0481534000
_diffrn_orient_matrix_UB_32      0.0307176000
_diffrn_orient_matrix_UB_33      0.0334024000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7443
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.967
_diffrn_reflns_theta_min         2.901
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    20.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.749
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of ethanol and water by solvent layering'
_exptl_crystal_size_max          0.0925
_exptl_crystal_size_mid          0.0617
_exptl_crystal_size_min          0.058
_refine_diff_density_max         2.285
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.372
_refine_ls_extinction_coef       0.00018(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   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         7443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0317P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5413
_reflns_number_total             7443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6se00061d2.cif
_cod_data_source_block           nr15013
_cod_database_code               1553652
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C20 H32 N4 Bi2 I10'
_chemical_oxdiff_usercomment     '@120 K Me-Py-1'
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5477(7) 0.4523(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5)
3.b Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c)
;
_shelx_res_checksum              54527
_shelx_hkl_checksum              81660
_olex2_date_sample_data_collection 2015-12-02
_olex2_date_sample_submission    2015-11-23
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id Me-Py-1
_olex2_submission_special_instructions 'No special instructions were received'