Temperature-dependent photoluminescence down to 77 K of organotin molecular rotors: eco-friendly synthesis, photophysical characterization, X-ray structures, and DFT studies.
Cantón-Díaz, Arelly M; Muñoz-Flores, Blanca M; Macías-Gamboa, Luis F; Moggio, Ivana; Arias, Eduardo; Turlakov, Gleb; Dias, H. V. Rasika; Colombo, Gioele; Brenna, Stefano; Jiménez-Pérez, Víctor M; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15010–15031; doi:10.1039/d4dt01518e

data_7716823
_publ_section_title
;
 Temperature-dependent photoluminescence down to 77 K of organotin
 molecular rotors: eco-friendly synthesis, photophysical characterization,
 X-ray structures, and DFT studies.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15010
_journal_page_last               15031
_journal_paper_doi               10.1039/d4dt01518e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C54 H38 N4 O4 Sn2'
_chemical_formula_sum            'C54 H38 N4 O4 Sn2'
_chemical_formula_weight         1044.26
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2023-09-04 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                80.286(2)
_cell_angle_beta                 72.486(2)
_cell_angle_gamma                68.711(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1150(8)
_cell_length_b                   10.5354(9)
_cell_length_c                   12.3958(11)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      3.38
_cell_volume                     1055.35(16)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14656
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.509
_diffrn_reflns_theta_min         3.376
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0451 before and 0.0369 after correction. The Ratio of minimum to maximum transmission is 0.8725. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       blocks
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+0.6965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6011
_reflns_number_total             6385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01518e2.cif
_cod_data_source_block           rad587_0m_a
_cod_depositor_comments
'Adding full bibliography for 7716823--7716824.cif.'
_cod_database_code               7716823
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.929
_shelx_estimated_absorpt_t_min   0.836
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27)
;
_shelx_res_checksum              46546
_shelx_hkl_checksum              77133
_olex2_submission_special_instructions 'No special instructions were received'