(HPy)<sub>2</sub>(Py)CuBi<sub>3</sub>I<sub>12</sub>, a low bandgap metal halide photoconductor.
Möbs, Jakob; Gerhard, Marina; Heine, Johanna; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14397–14400; doi:10.1039/d0dt03427d

data_7705734
_publ_section_title
;
 (HPy)<sub>2</sub>(Py)CuBi<sub>3</sub>I<sub>12</sub>, a low bandgap metal
 halide photoconductor.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14397
_journal_page_last               14400
_journal_paper_doi               10.1039/d0dt03427d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C10 H11 Bi3 Cu I12 N2, C5 H6 N'
_chemical_formula_sum            'C15 H17 Bi3 Cu I12 N3'
_chemical_formula_weight         2452.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-26 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                65.080(2)
_cell_angle_beta                 78.747(2)
_cell_angle_gamma                86.282(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9874(6)
_cell_length_b                   10.1149(6)
_cell_length_c                   11.6385(7)
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.22
_cell_volume                     1045.58(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'area detetor, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21510
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.287
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    21.957
_exptl_absorpt_correction_T_max  0.0185
_exptl_absorpt_correction_T_min  0.0029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1429 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.1568.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.895
_exptl_crystal_description       plate
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3774
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+18.5662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3017
_reflns_number_total             3774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03427d2.cif
_cod_data_source_block           compound1_293K
_cod_database_code               7705734
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.383
_shelx_estimated_absorpt_t_min   0.056
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
C10 \\sim C9 \\sim C8 \\sim C7 \\sim C6 \\sim N2: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 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. Others
 Fixed Sof: Cu1(0.5) H1(0.5) C10(0.5) H10(0.5) C9(0.5) H9(0.5) C8(0.5) H8(0.5)
 C7(0.5) H7(0.5) C6(0.5) H6(0.5) N2(0.5) H2A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C4(H4), C3(H3), C2(H2), C1(H1A), C10(H10), C9(H9), C8(H8),
 C7(H7), C6(H6), N2(H2A)
5.b Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), C10(C9,C8,C7,C6,N2)
;
_shelx_res_checksum              18164
_olex2_submission_special_instructions 'No special instructions were received'