Charge neutral rhenium tricarbonyl complexes of tridentate N-heterocyclic carbene ligands that bind to amyloid plaques of Alzheimer's disease.
Wiratpruk, Nuchareenat; Noor, Asif; McLean, Catriona A.; Donnelly, Paul S.; Barnard, Peter J.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4559–4569; doi:10.1039/c9dt04687a

data_7703716
_publ_section_title
;
 Charge neutral rhenium tricarbonyl complexes of tridentate N-heterocyclic
 carbene ligands that bind to amyloid plaques of Alzheimer's disease.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4559
_journal_page_last               4569
_journal_paper_doi               10.1039/c9dt04687a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C28 H27 N6 O6 Re S'
_chemical_formula_sum            'C28 H27 N6 O6 Re S'
_chemical_formula_weight         761.81
_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     heavy
_audit_creation_date             2020-02-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-24 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                91.5713(19)
_cell_angle_beta                 93.4633(18)
_cell_angle_gamma                108.3622(16)
_cell_formula_units_Z            2
_cell_length_a                   7.20011(12)
_cell_length_b                   7.20961(14)
_cell_length_c                   27.7581(7)
_cell_measurement_reflns_used    7476
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      69.0190
_cell_measurement_theta_min      4.7740
_cell_volume                     1363.42(5)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8184
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.086
_diffrn_reflns_theta_max         65.086
_diffrn_reflns_theta_min         4.794
_exptl_absorpt_coefficient_mu    9.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.112
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+4.4104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7992
_reflns_number_total             8184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04687a2.cif
_cod_data_source_block           13
_cod_depositor_comments
'Adding full bibliography for 7703716--7703717.cif.'
_cod_database_code               7703716
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.755
_shelx_estimated_absorpt_t_min   0.693
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6196(12)
 0.3804(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C5(H5), C6(H6), C15(H15), C18(H18), C19(H19), C22(H22), C23(H23),
 C25(H25), C26(H26)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'