Substitution reactivity and structural variability induced by tryptamine on the biomimetic rhenium tricarbonyl complex
Jacobs, Frederick J. F.; Venter, Gertruida J. S.; Fourie, Eleanor; Kroon, Robin E.; Brink, Alice; RSC Advances 11 (2021) 24443–24455; doi:10.1039/D1RA03750A

data_7243239
_publ_section_title
;
 Substitution reactivity and structural variability induced by tryptamine
 on the biomimetic rhenium tricarbonyl complex
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              24443
_journal_page_last               24455
_journal_paper_doi               10.1039/D1RA03750A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C39 H32 N2 O4 P1 Re1'
_chemical_formula_sum            'C39 H32 N2 O4 P Re'
_chemical_formula_weight         809.83
_chemical_name_common            fac-[Re(CO)3(5Me-Sal-Trypt)(PPh3)]
_chemical_name_systematic
fac-Tricarbonyl-{2-[(2-Indol-3-yl-ethyl)liminomethyl)]-5-methylphenolato}-triphenylphosphine-rhenium(I)
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-02-06T12:17:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.455(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5060(7)
_cell_length_b                   26.642(2)
_cell_length_c                   12.3068(8)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.38
_cell_volume                     3303.6(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture 4K Kappa Photon III C28'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'I\mS 3.0 microfocus (Mo)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42725
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.887
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1608
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+3.0572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                7146
_reflns_number_total             7965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra03750a2.cif
_cod_data_source_block           v1_20ffj2_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243239