Mononuclear indium(III) photosensitizers for photo-dehalogenation and olefin reduction.
Fu, Li-Zhi; He, Piao; Wang, Jia-Wei; Ma, Fan; Liu, Chao; Chen, Guo; Yi, Xiao-Yi; Chemical communications (Cambridge, England) 60 (2024) 1595–1598; doi:10.1039/d3cc05273g

data_7132634
_publ_section_title
;
 Mononuclear indium(III) photosensitizers for photo-dehalogenation and
 olefin reduction.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1595
_journal_page_last               1598
_journal_paper_doi               10.1039/d3cc05273g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C27 H21 In N6'
_chemical_formula_sum            'C27 H21 In N6'
_chemical_formula_weight         544.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2frxdj
_audit_creation_date             2023-02-21
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2023-04-19 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.032(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1797(10)
_cell_length_b                   15.4641(10)
_cell_length_c                   9.7077(6)
_cell_measurement_reflns_used    6100
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.50
_cell_volume                     2398.8(3)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16041
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         1.274
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5341
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0947
_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^)+(0.1181P)^2^+17.4835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2627
_refine_ls_wR_factor_ref         0.2823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3890
_reflns_number_total             5341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05273g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7132634--7132635.cif.'
_cod_database_code               7132634
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.632
_shelx_estimated_absorpt_t_min   0.632
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 N6, C23, C24, C26, C25, C27, C21, C20, C19, C22, N5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In1, N5, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
In1 \\sim N5 \\sim N6: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
N6 \\sim C23 \\sim C24 \\sim C26 \\sim C25 \\sim C27 \\sim C21 \\sim C20 \\sim
C19 \\sim C22 \\sim N5: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C1(H1), C21(H21), C20(H20), C19(H19), C17(H17), C9(H9), C3(H3),
 C8(H8), C16(H16), C7(H7), C6(H6), C10(H10), C2(H2), C15(H15), C12(H12),
 C11(H11), C25(H25), C24(H24), C27(H27), C26(H26)
4.b Fitted pentagon refined as free rotating group:
 C22(C21,C20,C19,N5)
4.c Fitted hexagon refined as free rotating group:
 C25(C24,C23,N6,C27,C26)
;
_shelx_res_checksum              71058
_olex2_submission_special_instructions 'No special instructions were received'