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_7132635
_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         'C33 H33 In N6'
_chemical_formula_sum            'C33 H33 In N6'
_chemical_formula_weight         628.47
_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             2022-09-12
_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                83.547(2)
_cell_angle_beta                 80.2990(10)
_cell_angle_gamma                74.8850(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9431(2)
_cell_length_b                   10.4086(2)
_cell_length_c                   14.7800(3)
_cell_measurement_reflns_used    6595
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.38
_cell_volume                     1451.83(5)
_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, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_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  0.0284
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18624
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.032
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.4573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5276
_reflns_number_total             6583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05273g2.cif
_cod_data_source_block           mf2021825a_0m
_cod_depositor_comments
'Adding full bibliography for 7132634--7132635.cif.'
_cod_database_code               7132635
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 C9-C013
 1.54 with sigma of 0.002
 C017-C2
 1.54 with sigma of 0.001
 C017-C010
 1.54 with sigma of 0.001
 C017-C2
 1.54 with sigma of 0.001
 C0-C2
 1.54 with sigma of 0.001
 In1-N3 \\sim In1-N7
 with sigma of 0.02
 In1-N4 \\sim In1-N8
 with sigma of 0.02
 C00G-C00P \\sim C5-C6
 with sigma of 0.04
 C010-C1 \\sim C2-C1A
 with sigma of 0.04
 C00G-C1 \\sim C5-C1A
 with sigma of 0.02
 N3-C013 \\sim N7-C4
 with sigma of 0.02
 N4-C011 \\sim N8-C8
 with sigma of 0.04
 C1-C00Z \\sim C1A-C00{
 with sigma of 0.04
 N3-C00G \\sim N7-C5
 with sigma of 0.02
 N4-C1 \\sim N8-C1A
 with sigma of 0.02
 N4-C00Z \\sim N8-C00{
 with sigma of 0.02
 C013-C00H \\sim C4-C3
 with sigma of 0.02
 C1-C00P \\sim C1A-C6
 with sigma of 0.02
 C00P-C016 \\sim C6-C7
 with sigma of 0.02
 C016-C011 \\sim C7-C8
 with sigma of 0.02
 C00H-C010 \\sim C3-C2
 with sigma of 0.02
 C00G-N4 \\sim C5-N8
 with sigma of 0.04
 C011-C00Z \\sim C8-C00{
 with sigma of 0.02
 C010-C00G \\sim C2-C5
 with sigma of 0.02
 N4-C00P \\sim N8-C6
 with sigma of 0.04
 C1-C016 \\sim C1A-C7
 with sigma of 0.04
 In1-C1 \\sim In1-C1A
 with sigma of 0.04
 In1-C00Z \\sim In1-C00{
 with sigma of 0.04
 N3-C1 \\sim N7-C1A
 with sigma of 0.04
 C00P-C011 \\sim C6-C8
 with sigma of 0.04
 C016-C00Z \\sim C7-C00{
 with sigma of 0.04
 C013-C00G \\sim C4-C5
 with sigma of 0.04
 C00H-C00G \\sim C3-C5
 with sigma of 0.04
 In1-C013 \\sim In1-C4
 with sigma of 0.04
 In1-C00G \\sim In1-C5
 with sigma of 0.04
 N3-C00H \\sim N7-C3
 with sigma of 0.04
 N3-C010 \\sim N7-C2
 with sigma of 0.04
 C013-C010 \\sim C4-C2
 with sigma of 0.04
2. Rigid body (RIGU) restrains
 N3, C016, C1, C013, C00Z, C00H, C00P, C010, C011, C00G, C017, N4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C0, C7, C1A, C2, C00{, C3, C6, C4, C8, N7, N8, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(N7)=
 Sof(C5)=Sof(C1A)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C00{)=
 Sof(H00{)=Sof(N8)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(1)
 Sof(N3)=Sof(C013)=Sof(C00H)=Sof(H00H)=Sof(C010)=Sof(C00G)=Sof(N4)=Sof(C1)=
 Sof(C00P)=Sof(H00P)=Sof(C016)=Sof(H016)=Sof(C011)=Sof(H011)=Sof(C00Z)=
 Sof(H00Z)=Sof(C017)=Sof(H01A)=Sof(H01B)=Sof(H01C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00A(H00A), C00C(H00C), C00P(H00P), C016(H016), C011(H011),
 C00Z(H00Z), C00I(H00I), C00K(H00K), C00N(H00N), C00O(H00O), C00S(H00S),
 C00U(H00U), C00V(H00V), C00X(H00X), C3(H3), C6(H6), C7(H7), C8(H8), C00{(H00{)
4.b Fitted pentagon refined as free rotating group:
 N3(C013,C00H,C010,C00G)
4.c Fitted hexagon refined as free rotating group:
 N4(C1,C00P,C016,C011,C00Z)
4.d Idealised Me refined as rotating group:
 C00L(H00B,H00D,H00E), C00Q(H00F,H00G,H00J), C00R(H00L,H00M,H00Q), C00W(H00R,
 H00T,H00W), C017(H01A,H01B,H01C), C0(H0A,H0B,H0C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C)
;
_shelx_res_checksum              70927
_olex2_submission_special_instructions 'No special instructions were received'