A new metal complex-templated silver iodobismuthate exhibiting photocurrent response and photocatalytic property
Zhang, Bo; Li, Jun; Yang, Yan; Wang, Wen-Hao; Shen, Hong-Yao; Shao, Ya-Nan; Dalton Transactions  (2022) –; doi:10.1039/D2DT01682F

data_7710946
_publ_section_title
;
 A new metal complex-templated silver iodobismuthate exhibiting
 photocurrent response and photocatalytic property
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01682F
_journal_year                    2022
_chemical_formula_moiety         'Ag2 Bi1 I12.306, 2(C30 H24 N6 Zn1)'
_chemical_formula_sum            'C60 H48 Ag2 Bi I12.29 N12 Zn2'
_chemical_formula_weight         3052.59
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-01
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.07.25 svn.r36e0af09 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-08-09 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.3963(15)
_cell_length_b                   17.3963(15)
_cell_length_c                   22.9000(19)
_cell_measurement_reflns_used    3033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.445
_cell_measurement_theta_min      2.234
_cell_volume                     6001.8(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9418
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.982
_diffrn_reflns_theta_max         24.982
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    8.049
_exptl_absorpt_correction_T_max  0.4999
_exptl_absorpt_correction_T_min  0.2959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2014'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_description       strip
_exptl_crystal_F_000             4142
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.000072(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2349
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0220P)^2^+42.8404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1691
_reflns_number_total             2349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01682f2.cif
_cod_data_source_block           x
_cod_original_cell_volume        6001.8(11)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7710946
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.378
_shelx_estimated_absorpt_t_min   0.296
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 I2, I3, I4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(I2B)=0.5*(1-FVAR(2))
 Sof(I2)=Sof(I3)=Sof(I4)=0.5*FVAR(2)
 Fixed Sof: Ag1(0.33333)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_shelx_res_checksum              32696
_shelx_hkl_checksum              48423
_olex2_submission_special_instructions 'No special instructions were received'