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_1553653
_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         '0.5(Bi2 I8), C5 H6 N'
_chemical_formula_sum            'C5 H6 Bi I4 N'
_chemical_formula_weight         796.69
_chemical_name_systematic        'pyridinium 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             2016-02-04
_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                 95.2880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6997(3)
_cell_length_b                   28.3198(6)
_cell_length_c                   7.7160(2)
_cell_measurement_reflns_used    4251
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.145
_cell_measurement_theta_min      2.747
_cell_volume                     2763.27(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker SMART APEXII diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9303
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         1.438
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.656
_exptl_absorpt_correction_T_max  0.431
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1437 before and 0.0617 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1395 before and 0.0624 after correction.
 The Ratio of minimum to maximum transmission is 0.40.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 32593 reflections, Rint = 0.0701
 (18008 with I > 3sig(I), Rint = 0.0570)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.830
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of ethanol and water by crystallized during reaction'
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.085
_refine_diff_density_max         3.098
_refine_diff_density_min         -2.356
_refine_diff_density_rms         0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0744P)^2^+170.4960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7345
_reflns_number_total             9303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6se00061d2.cif
_cod_data_source_block           nr16001
_cod_database_code               1553653
_shelx_estimated_absorpt_t_max   0.260
_shelx_estimated_absorpt_t_min   0.063
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5201(17) 0.4799(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Rigid body (RIGU) restrains
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C9, C8, C7, C6, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C9(H9), C8(H8),
 C7(H7), C6(H6), N2(H2A)
;
_shelx_res_checksum              50172
_shelx_hkl_checksum              60335
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-02-02
_olex2_date_sample_submission    2016-01-11
_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 'Tianyue Li (syringe)'
_olex2_submission_special_instructions 'No special instructions were received'