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_7243238
_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         'C42 H34 N4 O8 Re2, 2(C3 H6 O)'
_chemical_formula_sum            'C48 H46 N4 O10 Re2'
_chemical_formula_weight         1211.31
_chemical_name_common            fac-[Re(CO)3(5Me-Sal-Trypt)]2
_chemical_name_systematic
fac-bis{2-[(2-Indol-3-yl-ethyl)liminomethyl)]-5-methylphenolato}-hexacarbonyl-di-rhenium(I)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-05-18T21:24:20-00:00
_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                78.981(5)
_cell_angle_beta                 89.505(5)
_cell_angle_gamma                75.427(5)
_cell_formula_units_Z            1
_cell_length_a                   7.9279(12)
_cell_length_b                   9.0455(13)
_cell_length_c                   17.152(3)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      4.00
_cell_volume                     1167.5(3)
_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    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 ApexII 4K Kappa CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23942
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         4.592
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.241
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Deuterated Acetone'
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5614
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0118P)^2^+0.4585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0397
_reflns_number_gt                5103
_reflns_number_total             5614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra03750a2.cif
_cod_data_source_block           new
_cod_original_cell_volume        1167.5(4)
_cod_database_code               7243238
_publcif_funding_html
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