(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_7705732
_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 H10.8 Bi3 Cu1.2 I12 N2, C5 H6 N'
_chemical_formula_sum            'C15 H16.8 Bi3 Cu1.2 I12 N3'
_chemical_formula_weight         2465.10
_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             2020-05-29
_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                64.8710(10)
_cell_angle_beta                 78.306(2)
_cell_angle_gamma                85.680(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9152(5)
_cell_length_b                   10.0648(5)
_cell_length_c                   11.4957(6)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.29
_cell_volume                     1017.00(9)
_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      100.0
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39268
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.314
_diffrn_reflns_theta_min         2.235
_exptl_absorpt_coefficient_mu    22.676
_exptl_absorpt_correction_T_max  0.0915
_exptl_absorpt_correction_T_min  0.0557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0995 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.6087.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.025
_exptl_crystal_description       plank
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.114
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0094P)^2^+15.5627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2970
_reflns_number_total             3686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03427d2.cif
_cod_data_source_block           compound1_100K
_cod_original_formula_sum        'C15 H16.80 Bi3 Cu1.20 I12 N3'
_cod_database_code               7705732
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.660
_shelx_estimated_absorpt_t_min   0.316
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: Cu1(0.6) H1(0.4) N2(0.5) H2A(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)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C1(H1A), C2(H2), C5(H5), C4(H4), N2(H2A), C10(H10), C9(H9),
 C8(H8), C7(H7), C6(H6)
3.b Fitted hexagon refined as free rotating group:
 N2(C10,C9,C8,C7,C6)
;
_shelx_res_checksum              12767
_olex2_submission_special_instructions 'No special instructions were received'