Dinuclear tricarbonylrhenium(I) complexes: impact of regioisomerism on the photoluminescence properties.
Le Garrec, Stéphen; Martins-Bessa, David; Wolff, Mariusz; Delavaux-Nicot, Béatrice; Mallet-Ladeira, Sonia; Serpentini, Charles-Louis; Benoist, Eric; Bedos-Belval, Florence; Fery-Forgues, Suzanne; Dalton transactions (Cambridge, England : 2003) 53 (2024) 16512–16529; doi:10.1039/d4dt01907e

data_7716879
_publ_section_title
;
 Dinuclear tricarbonylrhenium(I) complexes: impact of regioisomerism on
 the photoluminescence properties.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16512
_journal_page_last               16529
_journal_paper_doi               10.1039/d4dt01907e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C36 H46 N8), C3 H6 O'
_chemical_formula_sum            'C75 H98 N16 O'
_chemical_formula_weight         1239.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                75.123(4)
_cell_angle_beta                 79.003(4)
_cell_angle_gamma                82.681(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1394(9)
_cell_length_b                   20.290(2)
_cell_length_c                   20.328(2)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.43
_cell_volume                     3564.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            102101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.543
_diffrn_reflns_theta_min         1.051
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1089
_refine_ls_number_reflns         17775
_refine_ls_number_restraints     889
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+1.0678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.239
_reflns_Friedel_coverage         0
_reflns_number_gt                10157
_reflns_number_total             17775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01907e2.cif
_cod_data_source_block           Bi-L-metaPhe
_cod_depositor_comments
'Adding full bibliography for 7716876--7716879.cif.'
_cod_database_code               7716879
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              70075
_shelx_hkl_checksum              29339