Zero-dimensional hybrid iodobismuthate derivatives: from structure study to photovoltaic application.
Zhang, Yi; Fadaei Tirani, Farzaneh; Pattison, Philip; Schenk-Joß, Kurt; Xiao, Zewen; Nazeeruddin, Mohammad Khaja; Gao, Peng; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5815–5822; doi:10.1039/d0dt00015a

data_7704085
_publ_section_title
;
 Zero-dimensional hybrid iodobismuthate derivatives: from structure study
 to photovoltaic application.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5815
_journal_page_last               5822
_journal_paper_doi               10.1039/d0dt00015a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Bi2 I9, 3 (C1 H6 N1)'
_chemical_formula_sum            'C3 H18 Bi2 I9 N3'
_chemical_formula_weight         1656.26
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-02-27
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
;
_audit_update_record
;
2020-04-01 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.53568(6)
_cell_length_b                   8.53568(6)
_cell_length_c                   21.7298(2)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      28.7540
_cell_measurement_theta_min      2.6230
_cell_volume                     1371.079(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_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      230.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      0.00 360.00   0.25    2.00    --    0.00   0.00   0.00 1440
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0738250000
_diffrn_orient_matrix_UB_12      -0.0842216000
_diffrn_orient_matrix_UB_13      -0.0020810000
_diffrn_orient_matrix_UB_21      -0.0036429000
_diffrn_orient_matrix_UB_22      -0.0064973000
_diffrn_orient_matrix_UB_23      0.0312234000
_diffrn_orient_matrix_UB_31      -0.0548708000
_diffrn_orient_matrix_UB_32      0.0365690000
_diffrn_orient_matrix_UB_33      0.0007517000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6804
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_number            771
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        24.094
_diffrn_reflns_theta_max         28.764
_diffrn_reflns_theta_min         1.794
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    20.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018).
 Empirical absorption correction using spherical harmonics
 as implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.012
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         771
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0187
_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^)+(0.0238P)^2^+2.6969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                720
_reflns_number_total             771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00015a2.cif
_cod_data_source_block           Compound_2H_230K
_cod_depositor_comments
'Adding full bibliography for 7704084--7704087.cif.'
_cod_original_cell_volume        1371.08(2)
_cod_database_code               7704085
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.17
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C1 = N2-C2
 1.48 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim N2 \\sim C2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: N1(0.16667) H1A(0.16667) H1B(0.16667) H1C(0.16667) C1(0.16667)
 H1D(0.16667) H1E(0.16667) H1F(0.16667) N2(0.08333) H2A(0.08333) H2B(0.08333)
 H2C(0.08333) C2(0.08333) H2D(0.08333) H2E(0.08333) H2F(0.08333)
5.a Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C1(H1D,H1E,H1F), N2(H2A,H2B,H2C), C2(H2D,H2E,H2F)
;
_shelx_res_checksum              96664
_olex2_submission_special_instructions 'No special instructions were received'