Coupling an organic photosensitizer and an inorganic framework into a single-phase material that shows visible-light photocurrent response
Zhang, Tao; Hu, Yue-Qiao; Li, Qian-Wen; Chen, Wei-Peng; Zheng, Yan-Zhen; CrystEngComm 23 (2021) 1881–1884; doi:10.1039/D0CE01685C

data_7242171
_publ_section_title
;
 Coupling an organic photosensitizer and an inorganic framework into a
 single-phase material that shows visible-light photocurrent response
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1881
_journal_page_last               1884
_journal_paper_doi               10.1039/D0CE01685C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'Se9 Sn4, C30 H24 N6 Ru'
_chemical_formula_sum            'C30 H24 N6 Ru Se9 Sn4'
_chemical_formula_weight         1755.02
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-05-17 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   27.2403(10)
_cell_length_b                   27.2403(10)
_cell_length_c                   31.010(2)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.38
_cell_volume                     19927.7(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34749
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.813
_diffrn_reflns_theta_max         24.813
_diffrn_reflns_theta_min         2.169
_exptl_absorpt_coefficient_mu    9.986
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_description       block
_exptl_crystal_F_000             14328
_refine_diff_density_max         2.217
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.742(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7324
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+277.4892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6993
_reflns_number_total             7324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01685c2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 7242171.cif.'
_cod_original_cell_volume        19927(2)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7242171
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.258(11)
 0.742(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 Sn2, Sn3, Sn1, Sn4, Se9, Se5, Se3, Se2, Se6, Se4, Se7, Se8, Se1
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 Sn4, Se8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Sn2 \\sim Sn3 \\sim Sn1 \\sim Sn4 \\sim Se9 \\sim Se5 \\sim Se3 \\sim Se2 \\sim
Se6 \\sim Se4 \\sim Se7 \\sim Se8 \\sim Se1: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.01
Sn4 \\sim Se8: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C17(H17), C27(H27), C20(H20), C19(H19), C30(H30), C7(H7),
 C18(H18), C1(H1), C11(H11), C21(H21), C10(H10), C8(H8), C2(H2), C13(H13),
 C22(H22), C9(H9), C29(H29), C28(H28), C24(H24), C4(H4), C3(H3), C23(H23)
;
_shelx_res_checksum              3547
_shelx_fab_checksum              99540
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20